(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

C20H19N5O3S — CID 54548115

IUPAC(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
SMILESNc1nc(-c2cccc3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19N5O3S/c21-17-14-19(25(9-22-14)20-16(27)15(26)13(8-29)28-20)24-18(23-17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9,13,15-16,20,26-27,29H,8H2,(H2,21,23,24)/t13-,15-,16-,20-/m1/s1
InChIKeyZHZRBSZVVXPANA-KHTYJDQRSA-N
MW409.47 g/mol
LogP1.78
Rot. Bonds3

About (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol (PubChem CID 54548115) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
PubChem CID54548115
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
SMILESNc1nc(-c2cccc3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19N5O3S/c21-17-14-19(25(9-22-14)20-16(27)15(26)13(8-29)28-20)24-18(23-17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9,13,15-16,20,26-27,29H,8H2,(H2,21,23,24)/t13-,15-,16-,20-/m1/s1
InChIKeyZHZRBSZVVXPANA-KHTYJDQRSA-N
XLogP1.78
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.78
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

(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154121086
(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486926
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-[6-amino-2-(furan-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486885
[(2R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57219751
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
[4-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonyl]phenyl]-phenylmethanone
CID 91086762
(2R,3R,4S,5R)-2-[6-amino-2-[9H-fluoren-1-ylmethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923078

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol (CID 54548115) is (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol is Nc1nc(-c2cccc3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The InChIKey is ZHZRBSZVVXPANA-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H19N5O3S/c21-17-14-19(25(9-22-14)20-16(27)15(26)13(8-29)28-20)24-18(23-17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9,13,15-16,20,26-27,29H,8H2,(H2,21,23,24)/t13-,15-,16-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol has a molecular weight of 409.47 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 54548115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).