2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione

C11H13N5O3S — CID 21157567

IUPAC2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3C=C[C@H](O)[C@@H](CO)O3)c2[nH]1
InChIInChI=1S/C11H13N5O3S/c12-11-14-9-8(10(20)15-11)13-4-16(9)7-2-1-5(18)6(3-17)19-7/h1-2,4-7,17-18H,3H2,(H3,12,14,15,20)/t5-,6+,7?/m0/s1
InChIKeyUBVXBLWXICVDLW-GFCOJPQKSA-N
MW295.32 g/mol
LogP-0.12
Rot. Bonds2

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

2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione (PubChem CID 21157567) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione
PubChem CID21157567
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3C=C[C@H](O)[C@@H](CO)O3)c2[nH]1
InChIInChI=1S/C11H13N5O3S/c12-11-14-9-8(10(20)15-11)13-4-16(9)7-2-1-5(18)6(3-17)19-7/h1-2,4-7,17-18H,3H2,(H3,12,14,15,20)/t5-,6+,7?/m0/s1
InChIKeyUBVXBLWXICVDLW-GFCOJPQKSA-N
XLogP-0.12
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione (CID 21157567) is 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn(C3C=C[C@H](O)[C@@H](CO)O3)c2[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione?
The InChIKey is UBVXBLWXICVDLW-GFCOJPQKSA-N. The full InChI is InChI=1S/C11H13N5O3S/c12-11-14-9-8(10(20)15-11)13-4-16(9)7-2-1-5(18)6(3-17)19-7/h1-2,4-7,17-18H,3H2,(H3,12,14,15,20)/t5-,6+,7?/m0/s1.
What are the key properties of 2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione?
2-amino-9-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione has a molecular weight of 295.32 g/mol, XLogP of -0.12, 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,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-3H-purine-6-thione is sourced from PubChem (CID 21157567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).