1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea

C10H18ClN3O7 — CID 124921536

IUPAC1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
SMILESCO[C@@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6+,7-,8+,9-/m1/s1
InChIKeyAHHFEZNOXOZZQA-QKCLAQEOSA-N
MW327.72 g/mol
LogP-1.63
Rot. Bonds6

About 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea

1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea (PubChem CID 124921536) has the molecular formula C10H18ClN3O7 and a molecular weight of 327.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
PubChem CID124921536
Molecular FormulaC10H18ClN3O7
Molecular Weight327.72 g/mol
Exact Mass327.08
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
SMILESCO[C@@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6+,7-,8+,9-/m1/s1
InChIKeyAHHFEZNOXOZZQA-QKCLAQEOSA-N
XLogP-1.63
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
CID 22808148
1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea
CID 14280436
2,2-dimethyl-N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanamide
CID 11616084
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
CID 23621334
(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
CID 118225421
1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
CID 22808139
1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea
CID 10533592
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,3R,4S,6R)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]-1-nitrosourea
CID 3062545
N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54008187
(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 102122427

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea (CID 124921536) is 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea is CO[C@@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea?
The InChIKey is AHHFEZNOXOZZQA-QKCLAQEOSA-N. The full InChI is InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6+,7-,8+,9-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea?
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea has a molecular weight of 327.72 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea is sourced from PubChem (CID 124921536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).