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

C10H18ClN3O8 — CID 22808148

IUPAC1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
SMILESCO[C@@H]1O[C@H](C(O)NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18ClN3O8/c1-21-9-6(17)4(15)5(16)7(22-9)8(18)12-10(19)14(13-20)3-2-11/h4-9,15-18H,2-3H2,1H3,(H,12,19)/t4-,5-,6+,7-,8?,9+/m0/s1
InChIKeyFTHHQXLNDCDABF-LSUJUSNUSA-N
MW343.72 g/mol
LogP-2.31
Rot. Bonds6

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

1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea (PubChem CID 22808148) has the molecular formula C10H18ClN3O8 and a molecular weight of 343.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
PubChem CID22808148
Molecular FormulaC10H18ClN3O8
Molecular Weight343.72 g/mol
Exact Mass343.08
IUPAC Name1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
SMILESCO[C@@H]1O[C@H](C(O)NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18ClN3O8/c1-21-9-6(17)4(15)5(16)7(22-9)8(18)12-10(19)14(13-20)3-2-11/h4-9,15-18H,2-3H2,1H3,(H,12,19)/t4-,5-,6+,7-,8?,9+/m0/s1
InChIKeyFTHHQXLNDCDABF-LSUJUSNUSA-N
XLogP-2.31
TPSA161.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea (CID 22808148) is 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea is CO[C@@H]1O[C@H](C(O)NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea?
The InChIKey is FTHHQXLNDCDABF-LSUJUSNUSA-N. The full InChI is InChI=1S/C10H18ClN3O8/c1-21-9-6(17)4(15)5(16)7(22-9)8(18)12-10(19)14(13-20)3-2-11/h4-9,15-18H,2-3H2,1H3,(H,12,19)/t4-,5-,6+,7-,8?,9+/m0/s1.
What are the key properties of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea has a molecular weight of 343.72 g/mol, XLogP of -2.31, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea is sourced from PubChem (CID 22808148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).