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

C10H13N5O3S — CID 3032861

IUPAC2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3CC(O)C(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)
InChIKeySCVJRXQHFJXZFZ-UHFFFAOYSA-N
MW283.31 g/mol
LogP-0.29
Rot. Bonds2

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

2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 3032861) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
PubChem CID3032861
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3CC(O)C(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)
InChIKeySCVJRXQHFJXZFZ-UHFFFAOYSA-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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Related Compounds

CID 135398592
CID 135398592
CID 676166
CID 676166
CID 27476
CID 27476
CID 2724387
CID 2724387
CID 3000603
CID 3000603
CID 135402018
CID 135402018
CID 3036942
CID 3036942
CID 3938248
CID 3938248
CID 3034646
CID 3034646
CID 135445705
CID 135445705
CID 3000543
CID 3000543
CID 3034391
CID 3034391

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 3032861) is 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn(C3CC(O)C(CO)O3)c2[nH]1.
What is the InChIKey of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is SCVJRXQHFJXZFZ-UHFFFAOYSA-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).
What are the key properties of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
2-amino-9-[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-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 3032861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).