[(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate

C18H22N6O4S — CID 24830035

IUPAC[(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate
SMILESCn1c(-c2ccccc2)nc2ncnc(N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c21
InChIInChI=1S/C18H22N6O4S/c1-24-15-16(22-13-7-12(14(25)8-13)9-28-29(19,26)27)20-10-21-17(15)23-18(24)11-5-3-2-4-6-11/h2-6,10,12-14,25H,7-9H2,1H3,(H2,19,26,27)(H,20,21,22)/t12-,13+,14-/m0/s1
InChIKeyFLMZTLYOGVPHDB-MJBXVCDLSA-N
MW418.48 g/mol
LogP0.80
Rot. Bonds6

About [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate (PubChem CID 24830035) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate
PubChem CID24830035
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate
SMILESCn1c(-c2ccccc2)nc2ncnc(N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c21
InChIInChI=1S/C18H22N6O4S/c1-24-15-16(22-13-7-12(14(25)8-13)9-28-29(19,26)27)20-10-21-17(15)23-18(24)11-5-3-2-4-6-11/h2-6,10,12-14,25H,7-9H2,1H3,(H2,19,26,27)(H,20,21,22)/t12-,13+,14-/m0/s1
InChIKeyFLMZTLYOGVPHDB-MJBXVCDLSA-N
XLogP0.80
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate (CID 24830035) is [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate is Cn1c(-c2ccccc2)nc2ncnc(N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c21.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate?
The InChIKey is FLMZTLYOGVPHDB-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-24-15-16(22-13-7-12(14(25)8-13)9-28-29(19,26)27)20-10-21-17(15)23-18(24)11-5-3-2-4-6-11/h2-6,10,12-14,25H,7-9H2,1H3,(H2,19,26,27)(H,20,21,22)/t12-,13+,14-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate has a molecular weight of 418.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[(7-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 24830035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).