[(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

C17H25IN6O7S2 — CID 87068515

IUPAC[(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
SMILESCNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](C)CCSC)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25IN6O7S2/c1-8(4-5-32-3)15(27)23-33(28,29)30-6-9-11(25)12(26)16(31-9)24-7-20-10-13(19-2)21-17(18)22-14(10)24/h7-9,11-12,16,25-26H,4-6H2,1-3H3,(H,23,27)(H,19,21,22)/t8-,9+,11+,12+,16+/m0/s1
InChIKeyNHNPJKRZWRACDK-LEJQEAHTSA-N
MW616.46 g/mol
LogP-0.14
Rot. Bonds10

About [(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

[(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 (PubChem CID 87068515) has the molecular formula C17H25IN6O7S2 and a molecular weight of 616.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87068515
Molecular FormulaC17H25IN6O7S2
Molecular Weight616.46 g/mol
Exact Mass616.03
IUPAC Name[(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
SMILESCNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](C)CCSC)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25IN6O7S2/c1-8(4-5-32-3)15(27)23-33(28,29)30-6-9-11(25)12(26)16(31-9)24-7-20-10-13(19-2)21-17(18)22-14(10)24/h7-9,11-12,16,25-26H,4-6H2,1-3H3,(H,23,27)(H,19,21,22)/t8-,9+,11+,12+,16+/m0/s1
InChIKeyNHNPJKRZWRACDK-LEJQEAHTSA-N
XLogP-0.14
TPSA177.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
[(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
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(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,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 10672297

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](C)CCSC)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is NHNPJKRZWRACDK-LEJQEAHTSA-N. The full InChI is InChI=1S/C17H25IN6O7S2/c1-8(4-5-32-3)15(27)23-33(28,29)30-6-9-11(25)12(26)16(31-9)24-7-20-10-13(19-2)21-17(18)22-14(10)24/h7-9,11-12,16,25-26H,4-6H2,1-3H3,(H,23,27)(H,19,21,22)/t8-,9+,11+,12+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 616.46 g/mol, XLogP of -0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87068515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).