(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H19N5O5S — CID 149159379

IUPAC(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1=NC(O)(Cc2cccs2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1
InChIInChI=1S/C15H19N5O5S/c16-14-18-12-11(15(24,19-14)4-7-2-1-3-26-7)17-6-20(12)13-10(23)9(22)8(5-21)25-13/h1-3,6,8-10,13,21-24H,4-5H2,(H3,16,18,19)/t8-,9-,10-,13-,15?/m1/s1
InChIKeyMXLOIUVNLIKHOX-BHHFKTSFSA-N
MW381.41 g/mol
LogP-1.32
Rot. Bonds4

About (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 149159379) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID149159379
Molecular FormulaC15H19N5O5S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1=NC(O)(Cc2cccs2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1
InChIInChI=1S/C15H19N5O5S/c16-14-18-12-11(15(24,19-14)4-7-2-1-3-26-7)17-6-20(12)13-10(23)9(22)8(5-21)25-13/h1-3,6,8-10,13,21-24H,4-5H2,(H3,16,18,19)/t8-,9-,10-,13-,15?/m1/s1
InChIKeyMXLOIUVNLIKHOX-BHHFKTSFSA-N
XLogP-1.32
TPSA158.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500381.41
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 175959400
(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57318429
[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155759815
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-trimethylsilylethyl)-3H-purin-6-ol
CID 149159415
[2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury
CID 135873480
(2R,3R,4S,5R)-2-[6-amino-6-(cyclopentylamino)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67018337
(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5273524
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816
2,6-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol
CID 140514792
[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 141145563
(2R,3S,4S,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92852183
2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
CID 126586822

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 149159379) is (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NC1=NC(O)(Cc2cccs2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MXLOIUVNLIKHOX-BHHFKTSFSA-N. The full InChI is InChI=1S/C15H19N5O5S/c16-14-18-12-11(15(24,19-14)4-7-2-1-3-26-7)17-6-20(12)13-10(23)9(22)8(5-21)25-13/h1-3,6,8-10,13,21-24H,4-5H2,(H3,16,18,19)/t8-,9-,10-,13-,15?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 381.41 g/mol, XLogP of -1.32, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 149159379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).