(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol

C12H17N5O5S — CID 102317448

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)SCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H17N5O5S/c13-9-5-10(15-3-14-9)17(4-16-5)11-7(20)6(19)8(22-11)12(21)23-2-1-18/h3-4,6-8,11-12,18-21H,1-2H2,(H2,13,14,15)/t6-,7+,8-,11+,12?/m0/s1
InChIKeyYUXMECGKRUHIHM-LWKXBLANSA-N
MW343.37 g/mol
LogP-1.93
Rot. Bonds5

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol (PubChem CID 102317448) has the molecular formula C12H17N5O5S and a molecular weight of 343.37 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
PubChem CID102317448
Molecular FormulaC12H17N5O5S
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)SCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H17N5O5S/c13-9-5-10(15-3-14-9)17(4-16-5)11-7(20)6(19)8(22-11)12(21)23-2-1-18/h3-4,6-8,11-12,18-21H,1-2H2,(H2,13,14,15)/t6-,7+,8-,11+,12?/m0/s1
InChIKeyYUXMECGKRUHIHM-LWKXBLANSA-N
XLogP-1.93
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.37
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol (CID 102317448) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)SCCO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol?
The InChIKey is YUXMECGKRUHIHM-LWKXBLANSA-N. The full InChI is InChI=1S/C12H17N5O5S/c13-9-5-10(15-3-14-9)17(4-16-5)11-7(20)6(19)8(22-11)12(21)23-2-1-18/h3-4,6-8,11-12,18-21H,1-2H2,(H2,13,14,15)/t6-,7+,8-,11+,12?/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol has a molecular weight of 343.37 g/mol, XLogP of -1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol is sourced from PubChem (CID 102317448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).