1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

C17H18F2N3O7P — CID 137469436

IUPAC1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCOc1ccccc1COP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C17H18F2N3O7P/c1-25-11-5-3-2-4-10(11)8-26-30(24)27-9-12-14(29-30)17(18,19)15(28-12)22-7-6-13(20)21-16(22)23/h2-7,12,14-15H,8-9H2,1H3,(H2,20,21,23)/t12-,14-,15-,30?/m1/s1
InChIKeySMFAGTXFUMVWOR-ZUFGRIELSA-N
MW445.32 g/mol
LogP2.11
Rot. Bonds5

About 1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 137469436) has the molecular formula C17H18F2N3O7P and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
PubChem CID137469436
Molecular FormulaC17H18F2N3O7P
Molecular Weight445.32 g/mol
Exact Mass445.09
IUPAC Name1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCOc1ccccc1COP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C17H18F2N3O7P/c1-25-11-5-3-2-4-10(11)8-26-30(24)27-9-12-14(29-30)17(18,19)15(28-12)22-7-6-13(20)21-16(22)23/h2-7,12,14-15H,8-9H2,1H3,(H2,20,21,23)/t12-,14-,15-,30?/m1/s1
InChIKeySMFAGTXFUMVWOR-ZUFGRIELSA-N
XLogP2.11
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-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,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 137469436) is 1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-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,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-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,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is COc1ccccc1COP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The InChIKey is SMFAGTXFUMVWOR-ZUFGRIELSA-N. The full InChI is InChI=1S/C17H18F2N3O7P/c1-25-11-5-3-2-4-10(11)8-26-30(24)27-9-12-14(29-30)17(18,19)15(28-12)22-7-6-13(20)21-16(22)23/h2-7,12,14-15H,8-9H2,1H3,(H2,20,21,23)/t12-,14-,15-,30?/m1/s1.
What are the key properties of 1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 445.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 137469436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).