1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea

C16H30ClN3O7 — CID 18602954

IUPAC1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
SMILESCCC(C)O[C@@H]1OC[C@](O)(N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30ClN3O7/c1-5-11(4)27-14-12(21)13(22)16(24,9-26-14)19(8-10(2)3)15(23)20(18-25)7-6-17/h10-14,21-22,24H,5-9H2,1-4H3/t11?,12-,13-,14+,16-/m1/s1
InChIKeyQDBXZQPTONKHFO-XIZCSFOISA-N
MW411.88 g/mol
LogP0.87
Rot. Bonds9

About 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea

1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea (PubChem CID 18602954) has the molecular formula C16H30ClN3O7 and a molecular weight of 411.88 g/mol. Its IUPAC name is 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea.

Molecular Properties

Compound Name1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
PubChem CID18602954
Molecular FormulaC16H30ClN3O7
Molecular Weight411.88 g/mol
Exact Mass411.18
IUPAC Name1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
SMILESCCC(C)O[C@@H]1OC[C@](O)(N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30ClN3O7/c1-5-11(4)27-14-12(21)13(22)16(24,9-26-14)19(8-10(2)3)15(23)20(18-25)7-6-17/h10-14,21-22,24H,5-9H2,1-4H3/t11?,12-,13-,14+,16-/m1/s1
InChIKeyQDBXZQPTONKHFO-XIZCSFOISA-N
XLogP0.87
TPSA132.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
The IUPAC name of 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea (CID 18602954) is 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea.
What is the SMILES notation for 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
The canonical SMILES for 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea is CCC(C)O[C@@H]1OC[C@](O)(N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
The InChIKey is QDBXZQPTONKHFO-XIZCSFOISA-N. The full InChI is InChI=1S/C16H30ClN3O7/c1-5-11(4)27-14-12(21)13(22)16(24,9-26-14)19(8-10(2)3)15(23)20(18-25)7-6-17/h10-14,21-22,24H,5-9H2,1-4H3/t11?,12-,13-,14+,16-/m1/s1.
What are the key properties of 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea has a molecular weight of 411.88 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea is sourced from PubChem (CID 18602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).