7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C19H19N3O3 — CID 159682793

IUPAC7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H]3C[C@H](/C=C/c4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C19H19N3O3/c23-17-12(7-6-11-4-2-1-3-5-11)8-13(18(17)24)14-9-20-16-15(14)21-10-22-19(16)25/h1-7,9-10,12-13,17-18,20,23-24H,8H2,(H,21,22,25)/b7-6+/t12-,13-,17+,18-/m0/s1
InChIKeyBQTCJHBCTAPQCJ-CAVACGJNSA-N
MW337.38 g/mol
LogP1.79
Rot. Bonds3

About 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 159682793) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID159682793
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H]3C[C@H](/C=C/c4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C19H19N3O3/c23-17-12(7-6-11-4-2-1-3-5-11)8-13(18(17)24)14-9-20-16-15(14)21-10-22-19(16)25/h1-7,9-10,12-13,17-18,20,23-24H,8H2,(H,21,22,25)/b7-6+/t12-,13-,17+,18-/m0/s1
InChIKeyBQTCJHBCTAPQCJ-CAVACGJNSA-N
XLogP1.79
TPSA102.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 159682793) is 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c([C@@H]3C[C@H](/C=C/c4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is BQTCJHBCTAPQCJ-CAVACGJNSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-17-12(7-6-11-4-2-1-3-5-11)8-13(18(17)24)14-9-20-16-15(14)21-10-22-19(16)25/h1-7,9-10,12-13,17-18,20,23-24H,8H2,(H,21,22,25)/b7-6+/t12-,13-,17+,18-/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 337.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 159682793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).