2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one

C11H13N5O3 — CID 135547058

IUPAC2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
SMILESNc1nc2ncn([C@H]3OC[C@@H]4[C@H](CO)[C@@H]43)c2c(=O)[nH]1
InChIInChI=1S/C11H13N5O3/c12-11-14-8-7(9(18)15-11)16(3-13-8)10-6-4(1-17)5(6)2-19-10/h3-6,10,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6-,10-/m0/s1
InChIKeyLQTZQURYVQHQNW-AKEPGGOCSA-N
MW263.26 g/mol
LogP-0.91
Rot. Bonds2

About 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one

2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one (PubChem CID 135547058) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
PubChem CID135547058
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
SMILESNc1nc2ncn([C@H]3OC[C@@H]4[C@H](CO)[C@@H]43)c2c(=O)[nH]1
InChIInChI=1S/C11H13N5O3/c12-11-14-8-7(9(18)15-11)16(3-13-8)10-6-4(1-17)5(6)2-19-10/h3-6,10,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6-,10-/m0/s1
InChIKeyLQTZQURYVQHQNW-AKEPGGOCSA-N
XLogP-0.91
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-amino-9-[(6S)-6-(hydroxymethyl)morpholin-3-yl]-1H-purin-6-one
CID 174151062
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
CID 137182486

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one (CID 135547058) is 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one is Nc1nc2ncn([C@H]3OC[C@@H]4[C@H](CO)[C@@H]43)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
The InChIKey is LQTZQURYVQHQNW-AKEPGGOCSA-N. The full InChI is InChI=1S/C11H13N5O3/c12-11-14-8-7(9(18)15-11)16(3-13-8)10-6-4(1-17)5(6)2-19-10/h3-6,10,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6-,10-/m0/s1.
What are the key properties of 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one?
2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one has a molecular weight of 263.26 g/mol, XLogP of -0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(1S,2S,5R,6S)-6-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135547058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).