(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide

C15H22N8O6S — CID 145208096

IUPAC(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N8O6S/c16-12-9-13(19-5-18-12)23(6-20-9)15-11(25)10(24)8(29-15)4-21-30(27,28)22-14(26)7-2-1-3-17-7/h5-8,10-11,15,17,21,24-25H,1-4H2,(H,22,26)(H2,16,18,19)/t7-,8+,10-,11-,15+/m0/s1
InChIKeyMJYOATWPFISSRW-NTFFAHPLSA-N
MW442.46 g/mol
LogP-3.27
Rot. Bonds6

About (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide

(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide (PubChem CID 145208096) has the molecular formula C15H22N8O6S and a molecular weight of 442.46 g/mol. Its IUPAC name is (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide
PubChem CID145208096
Molecular FormulaC15H22N8O6S
Molecular Weight442.46 g/mol
Exact Mass442.14
IUPAC Name(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N8O6S/c16-12-9-13(19-5-18-12)23(6-20-9)15-11(25)10(24)8(29-15)4-21-30(27,28)22-14(26)7-2-1-3-17-7/h5-8,10-11,15,17,21,24-25H,1-4H2,(H,22,26)(H2,16,18,19)/t7-,8+,10-,11-,15+/m0/s1
InChIKeyMJYOATWPFISSRW-NTFFAHPLSA-N
XLogP-3.27
TPSA206.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.46
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-(2-nitrophenyl)-4-oxobutanamide
CID 130383124
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
CID 140915607
(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 118725245

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide (CID 145208096) is (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide?
The InChIKey is MJYOATWPFISSRW-NTFFAHPLSA-N. The full InChI is InChI=1S/C15H22N8O6S/c16-12-9-13(19-5-18-12)23(6-20-9)15-11(25)10(24)8(29-15)4-21-30(27,28)22-14(26)7-2-1-3-17-7/h5-8,10-11,15,17,21,24-25H,1-4H2,(H,22,26)(H2,16,18,19)/t7-,8+,10-,11-,15+/m0/s1.
What are the key properties of (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of -3.27, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145208096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).