1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea

C15H26ClN3O12 — CID 10005173

About 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea

1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea (PubChem CID 10005173) has the molecular formula C15H26ClN3O12 and a molecular weight of 475.84 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea.

Molecular Properties

• Compound Name: 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea
• PubChem CID: 10005173
• Molecular Formula: C15H26ClN3O12
• Molecular Weight: 475.84 g/mol
• Exact Mass: 475.12
• IUPAC Name: 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea
• SMILES: O=NN(CCCl)C(=O)NC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H26ClN3O12/c16-1-2-19(18-28)14(27)17-3-6-8(22)10(24)11(25)13(29-6)31-15(5-21)12(26)9(23)7(4-20)30-15/h6-13,20-26H,1-5H2,(H,17,27)/t6-,7-,8-,9-,10+,11-,12+,13-,15+/m1/s1
• InChIKey: YHOJMYRCVSJYLD-INMDXKLXSA-N
• XLogP: -4.46
• TPSA: 231.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	475.84
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea?

The IUPAC name of 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea (CID 10005173) is 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea.

What is the SMILES notation for 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea?

The canonical SMILES for 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea is O=NN(CCCl)C(=O)NC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea?

The InChIKey is YHOJMYRCVSJYLD-INMDXKLXSA-N. The full InChI is InChI=1S/C15H26ClN3O12/c16-1-2-19(18-28)14(27)17-3-6-8(22)10(24)11(25)13(29-6)31-15(5-21)12(26)9(23)7(4-20)30-15/h6-13,20-26H,1-5H2,(H,17,27)/t6-,7-,8-,9-,10+,11-,12+,13-,15+/m1/s1.

What are the key properties of 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea?

1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea has a molecular weight of 475.84 g/mol, XLogP of -4.46, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea is sourced from PubChem (CID 10005173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).