[(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate

C16H24IN7O7S2 — CID 46874909

IUPAC[(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
SMILESCNc1nc(I)nc2c1ncn2C1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H24IN7O7S2/c1-19-12-9-13(22-16(17)21-12)24(6-20-9)15-11(26)10(25)8(31-15)5-30-33(28,29)23-14(27)7(18)3-4-32-2/h6-8,10-11,15,25-26H,3-5,18H2,1-2H3,(H,23,27)(H,19,21,22)/t7-,8+,10+,11+,15?/m0/s1
InChIKeyNBDDPEBCWUEYHK-VUTIGSQVSA-N
MW617.45 g/mol
LogP-1.45
Rot. Bonds10

About [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate

[(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate (PubChem CID 46874909) has the molecular formula C16H24IN7O7S2 and a molecular weight of 617.45 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
PubChem CID46874909
Molecular FormulaC16H24IN7O7S2
Molecular Weight617.45 g/mol
Exact Mass617.02
IUPAC Name[(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
SMILESCNc1nc(I)nc2c1ncn2C1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H24IN7O7S2/c1-19-12-9-13(22-16(17)21-12)24(6-20-9)15-11(26)10(25)8(31-15)5-30-33(28,29)23-14(27)7(18)3-4-32-2/h6-8,10-11,15,25-26H,3-5,18H2,1-2H3,(H,23,27)(H,19,21,22)/t7-,8+,10+,11+,15?/m0/s1
InChIKeyNBDDPEBCWUEYHK-VUTIGSQVSA-N
XLogP-1.45
TPSA203.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.45
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-methyl-4-methylsulfanylbutanoyl]sulfamate
CID 87068515
[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate
CID 132941104
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
CID 24864470
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate
CID 160766176
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 10672297
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
CID 155526371
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-methylundecanoyl]sulfamate
CID 162670847
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
2-amino-4-methylsulfanylbutanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89188589
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
CID 175102931
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate (CID 46874909) is [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate is CNc1nc(I)nc2c1ncn2C1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
The InChIKey is NBDDPEBCWUEYHK-VUTIGSQVSA-N. The full InChI is InChI=1S/C16H24IN7O7S2/c1-19-12-9-13(22-16(17)21-12)24(6-20-9)15-11(26)10(25)8(31-15)5-30-33(28,29)23-14(27)7(18)3-4-32-2/h6-8,10-11,15,25-26H,3-5,18H2,1-2H3,(H,23,27)(H,19,21,22)/t7-,8+,10+,11+,15?/m0/s1.
What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
[(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate has a molecular weight of 617.45 g/mol, XLogP of -1.45, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dihydroxy-5-[2-iodo-6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate is sourced from PubChem (CID 46874909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).