7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one

C12H13N3O2 — CID 162457712

IUPAC7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cnc2c(ccn2[C@H]2C=C[C@@H](O)C2)c1=O
InChIInChI=1S/C12H13N3O2/c1-14-7-13-11-10(12(14)17)4-5-15(11)8-2-3-9(16)6-8/h2-5,7-9,16H,6H2,1H3/t8-,9+/m0/s1
InChIKeyYYUSDFWXVYHKFJ-DTWKUNHWSA-N
MW231.25 g/mol
LogP0.60
Rot. Bonds1

About 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one

7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 162457712) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID162457712
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cnc2c(ccn2[C@H]2C=C[C@@H](O)C2)c1=O
InChIInChI=1S/C12H13N3O2/c1-14-7-13-11-10(12(14)17)4-5-15(11)8-2-3-9(16)6-8/h2-5,7-9,16H,6H2,1H3/t8-,9+/m0/s1
InChIKeyYYUSDFWXVYHKFJ-DTWKUNHWSA-N
XLogP0.60
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 162457712) is 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1cnc2c(ccn2[C@H]2C=C[C@@H](O)C2)c1=O.
What is the InChIKey of 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YYUSDFWXVYHKFJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-14-7-13-11-10(12(14)17)4-5-15(11)8-2-3-9(16)6-8/h2-5,7-9,16H,6H2,1H3/t8-,9+/m0/s1.
What are the key properties of 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 231.25 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162457712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).