2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

C10H13N5O2S — CID 14840409

IUPAC2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3CCC(CO)O3)c2[nH]1
InChIInChI=1S/C10H13N5O2S/c11-10-13-8-7(9(18)14-10)12-4-15(8)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H3,11,13,14,18)
InChIKeyVPWVDNUKBIMKBG-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.74
Rot. Bonds2

About 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 14840409) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
PubChem CID14840409
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3CCC(CO)O3)c2[nH]1
InChIInChI=1S/C10H13N5O2S/c11-10-13-8-7(9(18)14-10)12-4-15(8)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H3,11,13,14,18)
InChIKeyVPWVDNUKBIMKBG-UHFFFAOYSA-N
XLogP0.74
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 14840409) is 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn(C3CCC(CO)O3)c2[nH]1.
What is the InChIKey of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is VPWVDNUKBIMKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c11-10-13-8-7(9(18)14-10)12-4-15(8)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H3,11,13,14,18).
What are the key properties of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 267.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 14840409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).