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

C16H25N7O7S2 — CID 24864470

IUPAC[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
SMILESCSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N7O7S2/c1-31-3-2-8(17)16(26)22-32(27,28)30-5-10-13(25)12(24)9(4-29-10)23-7-21-11-14(18)19-6-20-15(11)23/h6-10,12-13,24-25H,2-5,17H2,1H3,(H,22,26)(H2,18,19,20)/t8-,9+,10+,12-,13+/m0/s1
InChIKeyXHRFZFFRUDJABT-YQPPGCHHSA-N
MW491.55 g/mol
LogP-2.47
Rot. Bonds9

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

[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate (PubChem CID 24864470) has the molecular formula C16H25N7O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
PubChem CID24864470
Molecular FormulaC16H25N7O7S2
Molecular Weight491.55 g/mol
Exact Mass491.13
IUPAC Name[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
SMILESCSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N7O7S2/c1-31-3-2-8(17)16(26)22-32(27,28)30-5-10-13(25)12(24)9(4-29-10)23-7-21-11-14(18)19-6-20-15(11)23/h6-10,12-13,24-25H,2-5,17H2,1H3,(H,22,26)(H2,18,19,20)/t8-,9+,10+,12-,13+/m0/s1
InChIKeyXHRFZFFRUDJABT-YQPPGCHHSA-N
XLogP-2.47
TPSA217.80 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate with MolForge

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Related Compounds

[(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
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
CID 155526371
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 10660443
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-methylundecanoyl]sulfamate
CID 162670847
(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,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-methylsulfanylbutanoate
CID 118074087
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 10672297
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 11425245
(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,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
The IUPAC name of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate (CID 24864470) is [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate is CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
The InChIKey is XHRFZFFRUDJABT-YQPPGCHHSA-N. The full InChI is InChI=1S/C16H25N7O7S2/c1-31-3-2-8(17)16(26)22-32(27,28)30-5-10-13(25)12(24)9(4-29-10)23-7-21-11-14(18)19-6-20-15(11)23/h6-10,12-13,24-25H,2-5,17H2,1H3,(H,22,26)(H2,18,19,20)/t8-,9+,10+,12-,13+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate?
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate has a molecular weight of 491.55 g/mol, XLogP of -2.47, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate is sourced from PubChem (CID 24864470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).