2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one

C11H13N5O5 — CID 136811217

IUPAC2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@]23CO[C@@H]2[C@H](O)[C@@H](CO)O3)c(=O)[nH]1
InChIInChI=1S/C11H13N5O5/c12-10-14-8-5(9(19)15-10)13-3-16(8)11-2-20-7(11)6(18)4(1-17)21-11/h3-4,6-7,17-18H,1-2H2,(H3,12,14,15,19)/t4-,6-,7-,11-/m1/s1
InChIKeyQUWAPMUBWCGGHA-RPKMEZRRSA-N
MW295.26 g/mol
LogP-2.49
Rot. Bonds2

About 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one

2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one (PubChem CID 136811217) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
PubChem CID136811217
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@]23CO[C@@H]2[C@H](O)[C@@H](CO)O3)c(=O)[nH]1
InChIInChI=1S/C11H13N5O5/c12-10-14-8-5(9(19)15-10)13-3-16(8)11-2-20-7(11)6(18)4(1-17)21-11/h3-4,6-7,17-18H,1-2H2,(H3,12,14,15,19)/t4-,6-,7-,11-/m1/s1
InChIKeyQUWAPMUBWCGGHA-RPKMEZRRSA-N
XLogP-2.49
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135513676
2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one
CID 146409933
2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175706701
CID 136701926
CID 136701926
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one (CID 136811217) is 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@]23CO[C@@H]2[C@H](O)[C@@H](CO)O3)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one?
The InChIKey is QUWAPMUBWCGGHA-RPKMEZRRSA-N. The full InChI is InChI=1S/C11H13N5O5/c12-10-14-8-5(9(19)15-10)13-3-16(8)11-2-20-7(11)6(18)4(1-17)21-11/h3-4,6-7,17-18H,1-2H2,(H3,12,14,15,19)/t4-,6-,7-,11-/m1/s1.
What are the key properties of 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one?
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one has a molecular weight of 295.26 g/mol, XLogP of -2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one is sourced from PubChem (CID 136811217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).