2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione

C13H15N5O5 — CID 150910204

IUPAC2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
SMILESC#CCn1c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H15N5O5/c1-2-3-17-8-9(15-12(14)16-10(8)21)18(13(17)22)11-7(20)4-6(5-19)23-11/h1,6-7,11,19-20H,3-5H2,(H3,14,15,16,21)/t6-,7+,11+/m0/s1
InChIKeyLBVDHKGXSGUIQD-MVKOHCKWSA-N
MW321.29 g/mol
LogP-2.26
Rot. Bonds3

About 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione (PubChem CID 150910204) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
PubChem CID150910204
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
SMILESC#CCn1c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H15N5O5/c1-2-3-17-8-9(15-12(14)16-10(8)21)18(13(17)22)11-7(20)4-6(5-19)23-11/h1,6-7,11,19-20H,3-5H2,(H3,14,15,16,21)/t6-,7+,11+/m0/s1
InChIKeyLBVDHKGXSGUIQD-MVKOHCKWSA-N
XLogP-2.26
TPSA148.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
CID 150911370
2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 169281162
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
5-amino-7-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-2-one;5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 157286889
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid
CID 169281179

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione (CID 150910204) is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione is C#CCn1c(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione?
The InChIKey is LBVDHKGXSGUIQD-MVKOHCKWSA-N. The full InChI is InChI=1S/C13H15N5O5/c1-2-3-17-8-9(15-12(14)16-10(8)21)18(13(17)22)11-7(20)4-6(5-19)23-11/h1,6-7,11,19-20H,3-5H2,(H3,14,15,16,21)/t6-,7+,11+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione?
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione has a molecular weight of 321.29 g/mol, XLogP of -2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 9 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-prop-2-ynyl-1H-purine-6,8-dione is sourced from PubChem (CID 150910204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).