1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea

C21H32ClN3O9 — CID 18602978

IUPAC1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea
SMILESCCCCO[C@H]1O[C@H](C(O)N(Cc2ccc(OC)cc2)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H32ClN3O9/c1-3-4-11-33-20-17(28)15(26)16(27)18(34-20)19(29)24(21(30)25(23-31)10-9-22)12-13-5-7-14(32-2)8-6-13/h5-8,15-20,26-29H,3-4,9-12H2,1-2H3/t15-,16-,17+,18-,19?,20-/m0/s1
InChIKeyRJNYVAMGXBXKOX-CDUFMIHHSA-N
MW505.95 g/mol
LogP0.78
Rot. Bonds12

About 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea

1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea (PubChem CID 18602978) has the molecular formula C21H32ClN3O9 and a molecular weight of 505.95 g/mol. Its IUPAC name is 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea.

Molecular Properties

Compound Name1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea
PubChem CID18602978
Molecular FormulaC21H32ClN3O9
Molecular Weight505.95 g/mol
Exact Mass505.18
IUPAC Name1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea
SMILESCCCCO[C@H]1O[C@H](C(O)N(Cc2ccc(OC)cc2)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H32ClN3O9/c1-3-4-11-33-20-17(28)15(26)16(27)18(34-20)19(29)24(21(30)25(23-31)10-9-22)12-13-5-7-14(32-2)8-6-13/h5-8,15-20,26-29H,3-4,9-12H2,1-2H3/t15-,16-,17+,18-,19?,20-/m0/s1
InChIKeyRJNYVAMGXBXKOX-CDUFMIHHSA-N
XLogP0.78
TPSA161.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
CID 18602952
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-1-nitroso-3-propylurea
CID 18602976
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea
CID 18602967
1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea
CID 13343439
(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 57306370
3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea
CID 22808135
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 133213563
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988485
(2R,3R,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-dodecoxyoxolane-3,4-diol
CID 11382473
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57203557
(2R,3R,4R,5R)-2-[(1S)-2-fluoro-1-hydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 11687942

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea?
The IUPAC name of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea (CID 18602978) is 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea.
What is the SMILES notation for 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea?
The canonical SMILES for 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea is CCCCO[C@H]1O[C@H](C(O)N(Cc2ccc(OC)cc2)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea?
The InChIKey is RJNYVAMGXBXKOX-CDUFMIHHSA-N. The full InChI is InChI=1S/C21H32ClN3O9/c1-3-4-11-33-20-17(28)15(26)16(27)18(34-20)19(29)24(21(30)25(23-31)10-9-22)12-13-5-7-14(32-2)8-6-13/h5-8,15-20,26-29H,3-4,9-12H2,1-2H3/t15-,16-,17+,18-,19?,20-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea?
1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea has a molecular weight of 505.95 g/mol, XLogP of 0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea is sourced from PubChem (CID 18602978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).