[(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate

C14H20N6O8S — CID 154732873

IUPAC[(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCC)C(O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C14H20N6O8S/c1-2-3-7(21)19-29(25,26)27-4-6-9(22)10(23)13(28-6)20-5-16-8-11(20)17-14(15)18-12(8)24/h5-6,8-10,13,22-23H,2-4H2,1H3,(H,19,21)(H2,15,18,24)/t6-,8?,9?,10+,13-/m1/s1
InChIKeyNUTDCOXUZSAOFJ-IUXBQDNDSA-N
MW432.42 g/mol
LogP-3.21
Rot. Bonds7

About [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate

[(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate (PubChem CID 154732873) has the molecular formula C14H20N6O8S and a molecular weight of 432.42 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate.

Molecular Properties

Compound Name[(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate
PubChem CID154732873
Molecular FormulaC14H20N6O8S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name[(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCC)C(O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C14H20N6O8S/c1-2-3-7(21)19-29(25,26)27-4-6-9(22)10(23)13(28-6)20-5-16-8-11(20)17-14(15)18-12(8)24/h5-6,8-10,13,22-23H,2-4H2,1H3,(H,19,21)(H2,15,18,24)/t6-,8?,9?,10+,13-/m1/s1
InChIKeyNUTDCOXUZSAOFJ-IUXBQDNDSA-N
XLogP-3.21
TPSA203.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 5-3.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate?
The IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate (CID 154732873) is [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate.
What is the SMILES notation for [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate?
The canonical SMILES for [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCC)C(O)[C@@H]2O)C(=O)N1.
What is the InChIKey of [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate?
The InChIKey is NUTDCOXUZSAOFJ-IUXBQDNDSA-N. The full InChI is InChI=1S/C14H20N6O8S/c1-2-3-7(21)19-29(25,26)27-4-6-9(22)10(23)13(28-6)20-5-16-8-11(20)17-14(15)18-12(8)24/h5-6,8-10,13,22-23H,2-4H2,1H3,(H,19,21)(H2,15,18,24)/t6-,8?,9?,10+,13-/m1/s1.
What are the key properties of [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate?
[(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate has a molecular weight of 432.42 g/mol, XLogP of -3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl N-butanoylsulfamate is sourced from PubChem (CID 154732873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).