2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione

C10H13N5O4S — CID 22865606

IUPAC2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[nH]c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nc2[nH]1
InChIInChI=1S/C10H13N5O4S/c11-10-14-7-3(9(20)15-10)12-8(13-7)6-5(18)4(17)2(1-16)19-6/h2,4-6,16-18H,1H2,(H4,11,12,13,14,15,20)/t2-,4-,5-,6-/m0/s1
InChIKeyXMUYHYHGDPYOBX-RARCZQNLSA-N
MW299.31 g/mol
LogP-1.25
Rot. Bonds2

About 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione

2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione (PubChem CID 22865606) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione
PubChem CID22865606
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[nH]c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nc2[nH]1
InChIInChI=1S/C10H13N5O4S/c11-10-14-7-3(9(20)15-10)12-8(13-7)6-5(18)4(17)2(1-16)19-6/h2,4-6,16-18H,1H2,(H4,11,12,13,14,15,20)/t2-,4-,5-,6-/m0/s1
InChIKeyXMUYHYHGDPYOBX-RARCZQNLSA-N
XLogP-1.25
TPSA153.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione?
The IUPAC name of 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione (CID 22865606) is 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione is Nc1nc(=S)c2[nH]c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nc2[nH]1.
What is the InChIKey of 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione?
The InChIKey is XMUYHYHGDPYOBX-RARCZQNLSA-N. The full InChI is InChI=1S/C10H13N5O4S/c11-10-14-7-3(9(20)15-10)12-8(13-7)6-5(18)4(17)2(1-16)19-6/h2,4-6,16-18H,1H2,(H4,11,12,13,14,15,20)/t2-,4-,5-,6-/m0/s1.
What are the key properties of 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione?
2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione has a molecular weight of 299.31 g/mol, XLogP of -1.25, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione is sourced from PubChem (CID 22865606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).