(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol

C20H19N5O3S — CID 155315103

IUPAC(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1OC(CSc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19N5O3S/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(28-20)8-29-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H2,21,22,23)/t14?,16-,17-,20-/m1/s1
InChIKeyXAHNLKRFYZFWKR-KKPONZJBSA-N
MW409.47 g/mol
LogP1.97
Rot. Bonds4

About (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 155315103) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
PubChem CID155315103
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1OC(CSc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19N5O3S/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(28-20)8-29-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H2,21,22,23)/t14?,16-,17-,20-/m1/s1
InChIKeyXAHNLKRFYZFWKR-KKPONZJBSA-N
XLogP1.97
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(quinolin-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 155315102
2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460145
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
CID 67733104
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(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
(2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 142801965
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol (CID 155315103) is (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1OC(CSc2ccc3ccccc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is XAHNLKRFYZFWKR-KKPONZJBSA-N. The full InChI is InChI=1S/C20H19N5O3S/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(28-20)8-29-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H2,21,22,23)/t14?,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 409.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 155315103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).