2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione

C9H13N5O3S — CID 3010097

IUPAC2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(COC(CO)CO)c2[nH]1
InChIInChI=1S/C9H13N5O3S/c10-9-12-7-6(8(18)13-9)11-3-14(7)4-17-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,18)
InChIKeyAGUPDOJSDKRWOG-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.60
Rot. Bonds5

About 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione (PubChem CID 3010097) has the molecular formula C9H13N5O3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione
PubChem CID3010097
Molecular FormulaC9H13N5O3S
Molecular Weight271.30 g/mol
Exact Mass271.07
IUPAC Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(COC(CO)CO)c2[nH]1
InChIInChI=1S/C9H13N5O3S/c10-9-12-7-6(8(18)13-9)11-3-14(7)4-17-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,18)
InChIKeyAGUPDOJSDKRWOG-UHFFFAOYSA-N
XLogP-0.60
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.60
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-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione?
The IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione (CID 3010097) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione is Nc1nc(=S)c2ncn(COC(CO)CO)c2[nH]1.
What is the InChIKey of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione?
The InChIKey is AGUPDOJSDKRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3S/c10-9-12-7-6(8(18)13-9)11-3-14(7)4-17-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,18).
What are the key properties of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione?
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione has a molecular weight of 271.30 g/mol, XLogP of -0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purine-6-thione is sourced from PubChem (CID 3010097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).