(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol

C11H13F2N5O3S — CID 87534735

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@]1(C(F)F)O[C@H](CO)[C@@H](O)[C@H]1S
InChIInChI=1S/C11H13F2N5O3S/c12-10(13)11(7(22)6(20)4(1-19)21-11)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20,22H,1H2,(H2,14,15,16)/t4-,6-,7-,11+/m1/s1
InChIKeyIPYDVOKUBPKTPO-HEIFUQTGSA-N
MW333.32 g/mol
LogP-0.62
Rot. Bonds3

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol (PubChem CID 87534735) has the molecular formula C11H13F2N5O3S and a molecular weight of 333.32 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
PubChem CID87534735
Molecular FormulaC11H13F2N5O3S
Molecular Weight333.32 g/mol
Exact Mass333.07
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@]1(C(F)F)O[C@H](CO)[C@@H](O)[C@H]1S
InChIInChI=1S/C11H13F2N5O3S/c12-10(13)11(7(22)6(20)4(1-19)21-11)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20,22H,1H2,(H2,14,15,16)/t4-,6-,7-,11+/m1/s1
InChIKeyIPYDVOKUBPKTPO-HEIFUQTGSA-N
XLogP-0.62
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87586409
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869186
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol (CID 87534735) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol is Nc1ncnc2c1ncn2[C@]1(C(F)F)O[C@H](CO)[C@@H](O)[C@H]1S.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The InChIKey is IPYDVOKUBPKTPO-HEIFUQTGSA-N. The full InChI is InChI=1S/C11H13F2N5O3S/c12-10(13)11(7(22)6(20)4(1-19)21-11)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20,22H,1H2,(H2,14,15,16)/t4-,6-,7-,11+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol has a molecular weight of 333.32 g/mol, XLogP of -0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 87534735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).