1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

C11H15N2O6PS — CID 88579954

IUPAC1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCOP1(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O1
InChIInChI=1S/C11H15N2O6PS/c1-6-4-13(11(15)12-10(6)14)9-3-7-8(18-9)5-17-20(21,16-2)19-7/h4,7-9H,3,5H2,1-2H3,(H,12,14,15)/t7?,8-,9-,20?/m1/s1
InChIKeyYCYFZOMQYRRIEP-PWDFBQGOSA-N
MW334.29 g/mol
LogP0.42
Rot. Bonds2

About 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 88579954) has the molecular formula C11H15N2O6PS and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
PubChem CID88579954
Molecular FormulaC11H15N2O6PS
Molecular Weight334.29 g/mol
Exact Mass334.04
IUPAC Name1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCOP1(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O1
InChIInChI=1S/C11H15N2O6PS/c1-6-4-13(11(15)12-10(6)14)9-3-7-8(18-9)5-17-20(21,16-2)19-7/h4,7-9H,3,5H2,1-2H3,(H,12,14,15)/t7?,8-,9-,20?/m1/s1
InChIKeyYCYFZOMQYRRIEP-PWDFBQGOSA-N
XLogP0.42
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7aS)-2-oxo-2-(2-phenylprop-2-enyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 15451393
ethyl (2R)-4-[[(2S,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134534447
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
1-[(2R,4S,5R)-4-methoxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 142489157
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2S,5aR,7R,8aR)-3-ethoxy-3-oxo-2-phenyl-2,5,5a,7,8,8a-hexahydrofuro[3,2-e][1,4,2]dioxaphosphepin-7-yl]-5-methylpyrimidine-2,4-dione
CID 101454848
1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 118125903
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(5S)-5-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71028658
1-[(3aR,5R,6aR)-3a,5,6,6a-tetrahydro-3H-diselenolo[4,3-b]furan-5-yl]-5-methylpyrimidine-2,4-dione
CID 102084772
1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71320817

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (CID 88579954) is 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is COP1(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O1.
What is the InChIKey of 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YCYFZOMQYRRIEP-PWDFBQGOSA-N. The full InChI is InChI=1S/C11H15N2O6PS/c1-6-4-13(11(15)12-10(6)14)9-3-7-8(18-9)5-17-20(21,16-2)19-7/h4,7-9H,3,5H2,1-2H3,(H,12,14,15)/t7?,8-,9-,20?/m1/s1.
What are the key properties of 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 334.29 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 88579954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).