2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one

C11H14N6O4 — CID 137139945

IUPAC2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one
SMILESCO/N=C1\C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C11H14N6O4/c1-20-16-5-2-7(21-6(5)3-18)17-4-13-8-9(17)14-11(12)15-10(8)19/h4,6-7,18H,2-3H2,1H3,(H3,12,14,15,19)/b16-5+/t6-,7-/m1/s1
InChIKeyHPEDPHOIGPULJQ-AXWUHBIHSA-N
MW294.27 g/mol
LogP-1.02
Rot. Bonds3

About 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one (PubChem CID 137139945) has the molecular formula C11H14N6O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one
PubChem CID137139945
Molecular FormulaC11H14N6O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one
SMILESCO/N=C1\C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C11H14N6O4/c1-20-16-5-2-7(21-6(5)3-18)17-4-13-8-9(17)14-11(12)15-10(8)19/h4,6-7,18H,2-3H2,1H3,(H3,12,14,15,19)/b16-5+/t6-,7-/m1/s1
InChIKeyHPEDPHOIGPULJQ-AXWUHBIHSA-N
XLogP-1.02
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
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
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
CID 135494503
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one (CID 137139945) is 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one is CO/N=C1\C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one?
The InChIKey is HPEDPHOIGPULJQ-AXWUHBIHSA-N. The full InChI is InChI=1S/C11H14N6O4/c1-20-16-5-2-7(21-6(5)3-18)17-4-13-8-9(17)14-11(12)15-10(8)19/h4,6-7,18H,2-3H2,1H3,(H3,12,14,15,19)/b16-5+/t6-,7-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one has a molecular weight of 294.27 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137139945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).