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

C13H19FN3O5P — CID 121324952

IUPAC1-[(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
SMILESCC(C)P1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C13H19FN3O5P/c1-7(2)23(19)20-6-8-10(22-23)13(3,14)11(21-8)17-5-4-9(15)16-12(17)18/h4-5,7-8,10-11H,6H2,1-3H3,(H2,15,16,18)/t8-,10-,11-,13-,23?/m1/s1
InChIKeyMWNKGJYKNNTNIG-PKKMHUMNSA-N
MW347.28 g/mol
LogP1.47
Rot. Bonds2

About 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

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 (PubChem CID 121324952) has the molecular formula C13H19FN3O5P and a molecular weight of 347.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID121324952
Molecular FormulaC13H19FN3O5P
Molecular Weight347.28 g/mol
Exact Mass347.10
IUPAC Name1-[(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
SMILESCC(C)P1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C13H19FN3O5P/c1-7(2)23(19)20-6-8-10(22-23)13(3,14)11(21-8)17-5-4-9(15)16-12(17)18/h4-5,7-8,10-11H,6H2,1-3H3,(H2,15,16,18)/t8-,10-,11-,13-,23?/m1/s1
InChIKeyMWNKGJYKNNTNIG-PKKMHUMNSA-N
XLogP1.47
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
9-[(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]-6-ethoxypurin-2-amine
CID 90300005
1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 90427328
propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
CID 118391709
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
1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469455
(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
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CID 137469436
4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one
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4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
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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
CID 123973743
4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one
CID 123532834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)P1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(F)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is MWNKGJYKNNTNIG-PKKMHUMNSA-N. The full InChI is InChI=1S/C13H19FN3O5P/c1-7(2)23(19)20-6-8-10(22-23)13(3,14)11(21-8)17-5-4-9(15)16-12(17)18/h4-5,7-8,10-11H,6H2,1-3H3,(H2,15,16,18)/t8-,10-,11-,13-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121324952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).