2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one

C13H15N5O4 — CID 137349325

IUPAC2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O)[C@H]3O2)c(=O)[nH]1
InChIInChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1
InChIKeyAFXULUSIHCQUMJ-CFFIBIDHSA-N
MW305.29 g/mol
LogP-1.12
Rot. Bonds1

About 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one

2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one (PubChem CID 137349325) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one
PubChem CID137349325
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O)[C@H]3O2)c(=O)[nH]1
InChIInChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1
InChIKeyAFXULUSIHCQUMJ-CFFIBIDHSA-N
XLogP-1.12
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 135554457
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[(2R,4S)-5-(chloromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342620
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
2-amino-9-[(2R,4S)-5-(fluoromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342200
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
CID 136803292
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one (CID 137349325) is 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O)[C@H]3O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one?
The InChIKey is AFXULUSIHCQUMJ-CFFIBIDHSA-N. The full InChI is InChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1.
What are the key properties of 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one?
2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one has a molecular weight of 305.29 g/mol, XLogP of -1.12, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,2R,4S,6S,8R)-2,6-dihydroxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 137349325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).