2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

C10H13N5O3S — CID 3005835

IUPAC2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1
InChIInChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6-/m0/s1
InChIKeySCVJRXQHFJXZFZ-JKUQZMGJSA-N
MW283.31 g/mol
LogP-0.29
Rot. Bonds2

About 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 3005835) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
PubChem CID3005835
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1
InChIInChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6-/m0/s1
InChIKeySCVJRXQHFJXZFZ-JKUQZMGJSA-N
XLogP-0.29
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
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-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 3005835) is 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1.
What is the InChIKey of 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is SCVJRXQHFJXZFZ-JKUQZMGJSA-N. The full InChI is InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6-/m0/s1.
What are the key properties of 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 283.31 g/mol, XLogP of -0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 3005835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).