9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one

C10H11N4O2+ — CID 135508718

IUPAC9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one
SMILESO=c1[nH]cnc2c1[nH]c[n+]2[C@H]1C=C[C@H]1CO
InChIInChI=1S/C10H10N4O2/c15-3-6-1-2-7(6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1/t6-,7-/m0/s1
InChIKeyPPOKWATUTNBWPR-BQBZGAKWSA-O
MW219.22 g/mol
LogP-0.74
Rot. Bonds2

About 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one

9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one (PubChem CID 135508718) has the molecular formula C10H11N4O2+ and a molecular weight of 219.22 g/mol. Its IUPAC name is 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one.

Molecular Properties

Compound Name9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one
PubChem CID135508718
Molecular FormulaC10H11N4O2+
Molecular Weight219.22 g/mol
Exact Mass219.09
IUPAC Name9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one
SMILESO=c1[nH]cnc2c1[nH]c[n+]2[C@H]1C=C[C@H]1CO
InChIInChI=1S/C10H10N4O2/c15-3-6-1-2-7(6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1/t6-,7-/m0/s1
InChIKeyPPOKWATUTNBWPR-BQBZGAKWSA-O
XLogP-0.74
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one
CID 135590409
1,7-dihydropurin-6-one
CID 135546991
7-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135475591
azane;1,7-dihydropurin-6-one
CID 158320966
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid
CID 175980960
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
7-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 158298338
1,7-dihydropurin-6-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 135871483
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one?
The IUPAC name of 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one (CID 135508718) is 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one.
What is the SMILES notation for 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one?
The canonical SMILES for 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one is O=c1[nH]cnc2c1[nH]c[n+]2[C@H]1C=C[C@H]1CO.
What is the InChIKey of 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one?
The InChIKey is PPOKWATUTNBWPR-BQBZGAKWSA-O. The full InChI is InChI=1S/C10H10N4O2/c15-3-6-1-2-7(6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1/t6-,7-/m0/s1.
What are the key properties of 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one?
9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one has a molecular weight of 219.22 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one is sourced from PubChem (CID 135508718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).