CAS No.: 173547-45-0 — Cyclophosphamide-d4 (环磷酰胺-d4)

1. Primary Information

English name:	Cyclophosphamide-d4
CAS No.:	173547-45-0
Molecular formula:	C₇H₁₅Cl₂N₂O₂P
Molecular weight:	265.11 g/mol
SMILES:	C1CNP(=O)(OC1)N(CCCl)CCCl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	95%	3120	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 29 0 1 0 0 0 0 0999 V2000 3.2423 2.7414 -0.4539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -3.1090 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 0.4645 0.7312 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.7991 -0.8389 1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 1.1308 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -0.0904 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.4085 -0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.7183 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -0.4345 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -1.4543 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 0.9219 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 -1.1596 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 1.4936 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 -1.7924 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 0.3477 -2.0764 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.2371 1.4308 -1.8073 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -0.0278 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.9320 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 2.2574 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -2.2475 0.4114 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -1.9200 -0.6991 H 1 0 0 0 0 0 0 0 0 0 0 0 0.6467 1.7319 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 0.5460 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -1.9403 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.8453 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 1.9785 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 0.7624 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.2161 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -1.1121 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M ISO 4 15 2 16 2 20 2 21 2

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N,N-bis(2-chloroethyl)-4,4,6,6-tetradeuterio-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

4.2 InChI

InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/i4D2,7D2

4.3 InChIKey

CMSMOCZEIVJLDB-CTVJKLEYSA-N

4.4 Canonical SMILES

C1CNP(=O)(OC1)N(CCCl)CCCl

4.5 Isomeric SMILES

[2H]C1(CC(OP(=O)(N1)N(CCCl)CCCl)([2H])[2H])[2H]

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)