[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate

C19H23N7O7S — CID 11225648

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyQGOJGCAOMCBQFJ-QTOWJTHWSA-N
MW493.50 g/mol
LogP-2.02
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate (PubChem CID 11225648) has the molecular formula C19H23N7O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate
PubChem CID11225648
Molecular FormulaC19H23N7O7S
Molecular Weight493.50 g/mol
Exact Mass493.14
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyQGOJGCAOMCBQFJ-QTOWJTHWSA-N
XLogP-2.02
TPSA217.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate (CID 11225648) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate?
The InChIKey is QGOJGCAOMCBQFJ-QTOWJTHWSA-N. The full InChI is InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate has a molecular weight of 493.50 g/mol, XLogP of -2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-phenylpropanoyl]sulfamate is sourced from PubChem (CID 11225648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).