1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

C14H19N2O8P — CID 122537964

IUPAC1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESC=C[C@@]12COP(=O)(OC(C)C)O[C@H]1[C@@H](O)[C@H](n1ccc(=O)[nH]c1=O)O2
InChIInChI=1S/C14H19N2O8P/c1-4-14-7-21-25(20,23-8(2)3)24-11(14)10(18)12(22-14)16-6-5-9(17)15-13(16)19/h4-6,8,10-12,18H,1,7H2,2-3H3,(H,15,17,19)/t10-,11+,12-,14-,25?/m1/s1
InChIKeyVQPIGAPXIUDIRQ-SRGUKHSSSA-N
MW374.29 g/mol
LogP0.30
Rot. Bonds4

About 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (PubChem CID 122537964) has the molecular formula C14H19N2O8P and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
PubChem CID122537964
Molecular FormulaC14H19N2O8P
Molecular Weight374.29 g/mol
Exact Mass374.09
IUPAC Name1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESC=C[C@@]12COP(=O)(OC(C)C)O[C@H]1[C@@H](O)[C@H](n1ccc(=O)[nH]c1=O)O2
InChIInChI=1S/C14H19N2O8P/c1-4-14-7-21-25(20,23-8(2)3)24-11(14)10(18)12(22-14)16-6-5-9(17)15-13(16)19/h4-6,8,10-12,18H,1,7H2,2-3H3,(H,15,17,19)/t10-,11+,12-,14-,25?/m1/s1
InChIKeyVQPIGAPXIUDIRQ-SRGUKHSSSA-N
XLogP0.30
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(3-hydroxy-6-oxo-6-propan-2-yloxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl)pyrimidine-2,4-dione
CID 123292753
(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-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
bis(1-[(4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 159410088
1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
CID 123981279
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(4aR,7aR)-4a-(difluoromethyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 171568374
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121245855
1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
CID 118303090
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87169976
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 155681101

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (CID 122537964) is 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is C=C[C@@]12COP(=O)(OC(C)C)O[C@H]1[C@@H](O)[C@H](n1ccc(=O)[nH]c1=O)O2.
What is the InChIKey of 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The InChIKey is VQPIGAPXIUDIRQ-SRGUKHSSSA-N. The full InChI is InChI=1S/C14H19N2O8P/c1-4-14-7-21-25(20,23-8(2)3)24-11(14)10(18)12(22-14)16-6-5-9(17)15-13(16)19/h4-6,8,10-12,18H,1,7H2,2-3H3,(H,15,17,19)/t10-,11+,12-,14-,25?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione has a molecular weight of 374.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 122537964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).