2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

C10H13N5O3S — CID 135986058

IUPAC2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CS)O2)c(=O)[nH]1
InChIInChI=1S/C10H13N5O3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(2-19)18-6/h3-6,16,19H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyZURJJTHJSVOFOO-KVQBGUIXSA-N
MW283.31 g/mol
LogP-0.72
Rot. Bonds2

About 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135986058) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135986058
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CS)O2)c(=O)[nH]1
InChIInChI=1S/C10H13N5O3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(2-19)18-6/h3-6,16,19H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyZURJJTHJSVOFOO-KVQBGUIXSA-N
XLogP-0.72
TPSA119.05 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 ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (CID 135986058) is 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CS)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is ZURJJTHJSVOFOO-KVQBGUIXSA-N. The full InChI is InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(2-19)18-6/h3-6,16,19H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 283.31 g/mol, XLogP of -0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135986058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).