1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one

C11H15N3O5 — CID 175240826

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one
SMILESC/C=N/c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H15N3O5/c1-2-12-7-3-4-14(11(18)13-7)10-9(17)8(16)6(5-15)19-10/h2-4,6,8-10,15-17H,5H2,1H3/b12-2+/t6-,8-,9-,10-/m1/s1
InChIKeyBEABUSDKZUMURW-HYWHBUKFSA-N
MW269.26 g/mol
LogP-1.42
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one (PubChem CID 175240826) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one
PubChem CID175240826
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one
SMILESC/C=N/c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H15N3O5/c1-2-12-7-3-4-14(11(18)13-7)10-9(17)8(16)6(5-15)19-10/h2-4,6,8-10,15-17H,5H2,1H3/b12-2+/t6-,8-,9-,10-/m1/s1
InChIKeyBEABUSDKZUMURW-HYWHBUKFSA-N
XLogP-1.42
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one (CID 175240826) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one is C/C=N/c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one?
The InChIKey is BEABUSDKZUMURW-HYWHBUKFSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-2-12-7-3-4-14(11(18)13-7)10-9(17)8(16)6(5-15)19-10/h2-4,6,8-10,15-17H,5H2,1H3/b12-2+/t6-,8-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one has a molecular weight of 269.26 g/mol, XLogP of -1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one is sourced from PubChem (CID 175240826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).