methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate

C13H17N5O8 — CID 176652613

IUPACmethyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)n([C@@H]2OC(CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H17N5O8/c1-25-5(20)2-17-6-9(15-12(14)16-10(6)23)18(13(17)24)11-8(22)7(21)4(3-19)26-11/h4,7-8,11,19,21-22H,2-3H2,1H3,(H3,14,15,16,23)/t4?,7-,8+,11+/m0/s1
InChIKeyFQUKCXSKBVGDHQ-BXADUSHASA-N
MW371.31 g/mol
LogP-3.75
Rot. Bonds4

About methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate

methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate (PubChem CID 176652613) has the molecular formula C13H17N5O8 and a molecular weight of 371.31 g/mol. Its IUPAC name is methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
PubChem CID176652613
Molecular FormulaC13H17N5O8
Molecular Weight371.31 g/mol
Exact Mass371.11
IUPAC Namemethyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)n([C@@H]2OC(CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C13H17N5O8/c1-25-5(20)2-17-6-9(15-12(14)16-10(6)23)18(13(17)24)11-8(22)7(21)4(3-19)26-11/h4,7-8,11,19,21-22H,2-3H2,1H3,(H3,14,15,16,23)/t4?,7-,8+,11+/m0/s1
InChIKeyFQUKCXSKBVGDHQ-BXADUSHASA-N
XLogP-3.75
TPSA194.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 5-3.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate with MolForge

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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-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
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-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
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
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
methyl 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate
CID 151668534
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-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate?
The IUPAC name of 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) is methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate.
What is the SMILES notation for methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate?
The canonical SMILES for methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate is COC(=O)Cn1c(=O)n([C@@H]2OC(CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate?
The InChIKey is FQUKCXSKBVGDHQ-BXADUSHASA-N. The full InChI is InChI=1S/C13H17N5O8/c1-25-5(20)2-17-6-9(15-12(14)16-10(6)23)18(13(17)24)11-8(22)7(21)4(3-19)26-11/h4,7-8,11,19,21-22H,2-3H2,1H3,(H3,14,15,16,23)/t4?,7-,8+,11+/m0/s1.
What are the key properties of methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate?
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate has a molecular weight of 371.31 g/mol, XLogP of -3.75, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate is sourced from PubChem (CID 176652613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).