1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea

C10H18ClN3O5 — CID 14280436

IUPAC1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea
SMILESCO[C@H]1O[C@H](C)C[C@H](NC(=O)N(CCCl)N=O)[C@H]1O
InChIInChI=1S/C10H18ClN3O5/c1-6-5-7(8(15)9(18-2)19-6)12-10(16)14(13-17)4-3-11/h6-9,15H,3-5H2,1-2H3,(H,12,16)/t6-,7+,8-,9+/m1/s1
InChIKeyAXFCMHOXGKLUQW-XAVMHZPKSA-N
MW295.72 g/mol
LogP0.43
Rot. Bonds5

About 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea

1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea (PubChem CID 14280436) has the molecular formula C10H18ClN3O5 and a molecular weight of 295.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea
PubChem CID14280436
Molecular FormulaC10H18ClN3O5
Molecular Weight295.72 g/mol
Exact Mass295.09
IUPAC Name1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea
SMILESCO[C@H]1O[C@H](C)C[C@H](NC(=O)N(CCCl)N=O)[C@H]1O
InChIInChI=1S/C10H18ClN3O5/c1-6-5-7(8(15)9(18-2)19-6)12-10(16)14(13-17)4-3-11/h6-9,15H,3-5H2,1-2H3,(H,12,16)/t6-,7+,8-,9+/m1/s1
InChIKeyAXFCMHOXGKLUQW-XAVMHZPKSA-N
XLogP0.43
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]-1-nitrosourea
CID 3062545
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
CID 124921536
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
CID 22808148
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
CID 98050008
1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
CID 4263270
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54557297
1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea
CID 88754550
1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
CID 22808139
(2R,3S,4R,6R)-2,4-dimethoxy-6-methyloxan-3-ol
CID 130927435
1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 90855700
4-ethyl-2-methoxy-6-methyloxan-3-ol
CID 123374127
1-(2-chloroethyl)-3-ethyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 13092720

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea (CID 14280436) is 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea is CO[C@H]1O[C@H](C)C[C@H](NC(=O)N(CCCl)N=O)[C@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea?
The InChIKey is AXFCMHOXGKLUQW-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H18ClN3O5/c1-6-5-7(8(15)9(18-2)19-6)12-10(16)14(13-17)4-3-11/h6-9,15H,3-5H2,1-2H3,(H,12,16)/t6-,7+,8-,9+/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea has a molecular weight of 295.72 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea is sourced from PubChem (CID 14280436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).