[(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

C19H22N2O11P2 — CID 134686805

IUPAC[(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/CP(=O)(O)O
InChIInChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1
InChIKeyTZXVMSWLUKAZDT-PDBOZARJSA-N
MW516.34 g/mol
LogP0.42
Rot. Bonds6

About [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

[(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid (PubChem CID 134686805) has the molecular formula C19H22N2O11P2 and a molecular weight of 516.34 g/mol. Its IUPAC name is [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
PubChem CID134686805
Molecular FormulaC19H22N2O11P2
Molecular Weight516.34 g/mol
Exact Mass516.07
IUPAC Name[(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/CP(=O)(O)O
InChIInChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1
InChIKeyTZXVMSWLUKAZDT-PDBOZARJSA-N
XLogP0.42
TPSA197.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid with MolForge

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Related Compounds

[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
CID 23644479
5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 59806215
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 512314
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
[(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid
CID 71294151
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid?
The IUPAC name of [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid (CID 134686805) is [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid.
What is the SMILES notation for [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid?
The canonical SMILES for [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid is O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/CP(=O)(O)O.
What is the InChIKey of [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid?
The InChIKey is TZXVMSWLUKAZDT-PDBOZARJSA-N. The full InChI is InChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1.
What are the key properties of [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid?
[(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid has a molecular weight of 516.34 g/mol, XLogP of 0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,7aR)-6-[2,4-dioxo-5-[(E)-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid is sourced from PubChem (CID 134686805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).