1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one

C16H18N3O6P — CID 16727472

IUPAC1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn(C2C[C@@H]3COP(=O)(Oc4ccccc4)OC[C@H]3O2)c(=O)n1
InChIInChI=1S/C16H18N3O6P/c17-14-6-7-19(16(20)18-14)15-8-11-9-22-26(21,23-10-13(11)24-15)25-12-4-2-1-3-5-12/h1-7,11,13,15H,8-10H2,(H2,17,18,20)/t11-,13-,15?,26?/m1/s1
InChIKeyGDLMWLBTQVPEEK-QKKOOYGGSA-N
MW379.31 g/mol
LogP1.96
Rot. Bonds3

About 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one

1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one (PubChem CID 16727472) has the molecular formula C16H18N3O6P and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one
PubChem CID16727472
Molecular FormulaC16H18N3O6P
Molecular Weight379.31 g/mol
Exact Mass379.09
IUPAC Name1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn(C2C[C@@H]3COP(=O)(Oc4ccccc4)OC[C@H]3O2)c(=O)n1
InChIInChI=1S/C16H18N3O6P/c17-14-6-7-19(16(20)18-14)15-8-11-9-22-26(21,23-10-13(11)24-15)25-12-4-2-1-3-5-12/h1-7,11,13,15H,8-10H2,(H2,17,18,20)/t11-,13-,15?,26?/m1/s1
InChIKeyGDLMWLBTQVPEEK-QKKOOYGGSA-N
XLogP1.96
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one (CID 16727472) is 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one is Nc1ccn(C2C[C@@H]3COP(=O)(Oc4ccccc4)OC[C@H]3O2)c(=O)n1.
What is the InChIKey of 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one?
The InChIKey is GDLMWLBTQVPEEK-QKKOOYGGSA-N. The full InChI is InChI=1S/C16H18N3O6P/c17-14-6-7-19(16(20)18-14)15-8-11-9-22-26(21,23-10-13(11)24-15)25-12-4-2-1-3-5-12/h1-7,11,13,15H,8-10H2,(H2,17,18,20)/t11-,13-,15?,26?/m1/s1.
What are the key properties of 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one?
1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one has a molecular weight of 379.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 16727472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).