2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one

C9H11N5O5 — CID 135538741

IUPAC2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one
SMILESNc1nc2c(ncn2OC2COC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O5/c10-9-12-7-6(8(16)13-9)11-3-14(7)19-5-2-17-4(1-15)18-5/h3-5,15H,1-2H2,(H3,10,12,13,16)
InChIKeyZYDOKCBPPADECG-UHFFFAOYSA-N
MW269.22 g/mol
LogP-2.18
Rot. Bonds3

About 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one

2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one (PubChem CID 135538741) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one
PubChem CID135538741
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one
SMILESNc1nc2c(ncn2OC2COC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O5/c10-9-12-7-6(8(16)13-9)11-3-14(7)19-5-2-17-4(1-15)18-5/h3-5,15H,1-2H2,(H3,10,12,13,16)
InChIKeyZYDOKCBPPADECG-UHFFFAOYSA-N
XLogP-2.18
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-2.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(6S)-6-(hydroxymethyl)morpholin-3-yl]-1H-purin-6-one
CID 174151062
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
CID 161118163
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one (CID 135538741) is 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one is Nc1nc2c(ncn2OC2COC(CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one?
The InChIKey is ZYDOKCBPPADECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O5/c10-9-12-7-6(8(16)13-9)11-3-14(7)19-5-2-17-4(1-15)18-5/h3-5,15H,1-2H2,(H3,10,12,13,16).
What are the key properties of 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one?
2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one has a molecular weight of 269.22 g/mol, XLogP of -2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one is sourced from PubChem (CID 135538741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).