2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one

C15H17N5O4S — CID 151777616

IUPAC2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccsc1
InChIInChI=1S/C15H17N5O4S/c16-14-17-4-10-12(18-14)20(13-11(22)3-9(6-21)24-13)15(23)19(10)5-8-1-2-25-7-8/h1-2,4,7,9,11,13,21-22H,3,5-6H2,(H2,16,17,18)/t9-,11+,13+/m0/s1
InChIKeyRTXMDTWJFPESGT-UFGOTCBOSA-N
MW363.40 g/mol
LogP-0.07
Rot. Bonds4

About 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one (PubChem CID 151777616) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one
PubChem CID151777616
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccsc1
InChIInChI=1S/C15H17N5O4S/c16-14-17-4-10-12(18-14)20(13-11(22)3-9(6-21)24-13)15(23)19(10)5-8-1-2-25-7-8/h1-2,4,7,9,11,13,21-22H,3,5-6H2,(H2,16,17,18)/t9-,11+,13+/m0/s1
InChIKeyRTXMDTWJFPESGT-UFGOTCBOSA-N
XLogP-0.07
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one?
The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one (CID 151777616) is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one?
The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one is Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccsc1.
What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one?
The InChIKey is RTXMDTWJFPESGT-UFGOTCBOSA-N. The full InChI is InChI=1S/C15H17N5O4S/c16-14-17-4-10-12(18-14)20(13-11(22)3-9(6-21)24-13)15(23)19(10)5-8-1-2-25-7-8/h1-2,4,7,9,11,13,21-22H,3,5-6H2,(H2,16,17,18)/t9-,11+,13+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one?
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one has a molecular weight of 363.40 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one is sourced from PubChem (CID 151777616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).