9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one

C11H13N5O5 — CID 177270562

IUPAC9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one
SMILES[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H13N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-9-5(15-11(16)19)8(12)13-3-14-9/h3-4,6-7,10,12,17-18H,2H2,1H3/b12-8-/t4-,6-,7-,10-/m1/s1
InChIKeyVQOJPRGYXLMKRI-RNYZITISSA-N
MW295.26 g/mol
LogP-1.63
Rot. Bonds3

About 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one (PubChem CID 177270562) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one
PubChem CID177270562
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one
SMILES[H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H13N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-9-5(15-11(16)19)8(12)13-3-14-9/h3-4,6-7,10,12,17-18H,2H2,1H3/b12-8-/t4-,6-,7-,10-/m1/s1
InChIKeyVQOJPRGYXLMKRI-RNYZITISSA-N
XLogP-1.63
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purine-6,8-dione
CID 177270318
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
CID 162167240
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 151390054
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate
CID 177270638
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
3-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 123889381
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one (CID 177270562) is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one is [H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC.
What is the InChIKey of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one?
The InChIKey is VQOJPRGYXLMKRI-RNYZITISSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-9-5(15-11(16)19)8(12)13-3-14-9/h3-4,6-7,10,12,17-18H,2H2,1H3/b12-8-/t4-,6-,7-,10-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one?
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one has a molecular weight of 295.26 g/mol, XLogP of -1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one is sourced from PubChem (CID 177270562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).