(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol

C11H16N4O4S — CID 23616816

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
SMILESCC1(S)N=CNc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N4O4S/c1-11(20)8-9(12-3-14-11)15(4-13-8)10-7(18)6(17)5(2-16)19-10/h3-7,10,16-18,20H,2H2,1H3,(H,12,14)/t5-,6-,7-,10?,11?/m1/s1
InChIKeyBBCIGHSCLDEWOX-QNNRPDIMSA-N
MW300.34 g/mol
LogP-0.95
Rot. Bonds2

About (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol (PubChem CID 23616816) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
PubChem CID23616816
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
SMILESCC1(S)N=CNc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N4O4S/c1-11(20)8-9(12-3-14-11)15(4-13-8)10-7(18)6(17)5(2-16)19-10/h3-7,10,16-18,20H,2H2,1H3,(H,12,14)/t5-,6-,7-,10?,11?/m1/s1
InChIKeyBBCIGHSCLDEWOX-QNNRPDIMSA-N
XLogP-0.95
TPSA112.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-6-(cyclopentylamino)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67018337
(2R,3R,4S,5R)-2-[6-amino-6-tris(prop-2-enyl)silyloxy-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70630466
6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal
CID 173214564
2-(hydroxymethyl)-5-(6-piperidin-1-yl-2,3-dihydropurin-9-yl)oxolane-3,4-diol
CID 152978576
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
(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
(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 135599137

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol (CID 23616816) is (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol is CC1(S)N=CNc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol?
The InChIKey is BBCIGHSCLDEWOX-QNNRPDIMSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-11(20)8-9(12-3-14-11)15(4-13-8)10-7(18)6(17)5(2-16)19-10/h3-7,10,16-18,20H,2H2,1H3,(H,12,14)/t5-,6-,7-,10?,11?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol has a molecular weight of 300.34 g/mol, XLogP of -0.95, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 23616816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).