2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione

C13H17N5O6 — CID 153027303

IUPAC2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n([C@@H]2OC(CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5?,7-,8-,11-/m1/s1
InChIKeyVDCRFBBZFHHYGT-YQYOSIFRSA-N
MW339.31 g/mol
LogP-2.73
Rot. Bonds4

About 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione

2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 153027303) has the molecular formula C13H17N5O6 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID153027303
Molecular FormulaC13H17N5O6
Molecular Weight339.31 g/mol
Exact Mass339.12
IUPAC Name2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n([C@@H]2OC(CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5?,7-,8-,11-/m1/s1
InChIKeyVDCRFBBZFHHYGT-YQYOSIFRSA-N
XLogP-2.73
TPSA168.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
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
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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219
9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
CID 136963310
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
CID 135464290
[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136645113
[(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 162255000

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 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) is 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n([C@@H]2OC(CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is VDCRFBBZFHHYGT-YQYOSIFRSA-N. The full InChI is InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5?,7-,8-,11-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 339.31 g/mol, XLogP of -2.73, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 153027303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).