(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile

C15H19N4O6P — CID 66576663

IUPAC(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESC[C@@]1(C#N)[C@@H]2OP(=O)(OC3CCC3)OC[C@H]2O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C15H19N4O6P/c1-15(8-16)12-10(7-22-26(21,25-12)24-9-3-2-4-9)23-13(15)19-6-5-11(17)18-14(19)20/h5-6,9-10,12-13H,2-4,7H2,1H3,(H2,17,18,20)/t10-,12-,13-,15-,26?/m1/s1
InChIKeyYRFRTNPMHVAHRA-HANWDIKZSA-N
MW382.31 g/mol
LogP1.35
Rot. Bonds3

About (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile

(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (PubChem CID 66576663) has the molecular formula C15H19N4O6P and a molecular weight of 382.31 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.

Molecular Properties

Compound Name(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
PubChem CID66576663
Molecular FormulaC15H19N4O6P
Molecular Weight382.31 g/mol
Exact Mass382.10
IUPAC Name(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESC[C@@]1(C#N)[C@@H]2OP(=O)(OC3CCC3)OC[C@H]2O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C15H19N4O6P/c1-15(8-16)12-10(7-22-26(21,25-12)24-9-3-2-4-9)23-13(15)19-6-5-11(17)18-14(19)20/h5-6,9-10,12-13H,2-4,7H2,1H3,(H2,17,18,20)/t10-,12-,13-,15-,26?/m1/s1
InChIKeyYRFRTNPMHVAHRA-HANWDIKZSA-N
XLogP1.35
TPSA138.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile with MolForge

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Related Compounds

1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 130211614
(4aR,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 90208343
1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469427
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1-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121324952
4-amino-1-(7-methyl-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidin-2-one
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9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 71451504

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The IUPAC name of (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (CID 66576663) is (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.
What is the SMILES notation for (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The canonical SMILES for (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is C[C@@]1(C#N)[C@@H]2OP(=O)(OC3CCC3)OC[C@H]2O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The InChIKey is YRFRTNPMHVAHRA-HANWDIKZSA-N. The full InChI is InChI=1S/C15H19N4O6P/c1-15(8-16)12-10(7-22-26(21,25-12)24-9-3-2-4-9)23-13(15)19-6-5-11(17)18-14(19)20/h5-6,9-10,12-13H,2-4,7H2,1H3,(H2,17,18,20)/t10-,12-,13-,15-,26?/m1/s1.
What are the key properties of (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile has a molecular weight of 382.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is sourced from PubChem (CID 66576663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).