[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

C16H17N2O9P — CID 21147965

IUPAC[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
SMILESO=c1ccn(C2OC(CO)C3OC(c4ccccc4)(P(=O)(O)O)OC32)c(=O)[nH]1
InChIInChI=1S/C16H17N2O9P/c19-8-10-12-13(14(25-10)18-7-6-11(20)17-15(18)21)27-16(26-12,28(22,23)24)9-4-2-1-3-5-9/h1-7,10,12-14,19H,8H2,(H,17,20,21)(H2,22,23,24)
InChIKeyOKUUSHJRFGJSML-UHFFFAOYSA-N
MW412.29 g/mol
LogP-0.80
Rot. Bonds4

About [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid (PubChem CID 21147965) has the molecular formula C16H17N2O9P and a molecular weight of 412.29 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
PubChem CID21147965
Molecular FormulaC16H17N2O9P
Molecular Weight412.29 g/mol
Exact Mass412.07
IUPAC Name[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
SMILESO=c1ccn(C2OC(CO)C3OC(c4ccccc4)(P(=O)(O)O)OC32)c(=O)[nH]1
InChIInChI=1S/C16H17N2O9P/c19-8-10-12-13(14(25-10)18-7-6-11(20)17-15(18)21)27-16(26-12,28(22,23)24)9-4-2-1-3-5-9/h1-7,10,12-14,19H,8H2,(H,17,20,21)(H2,22,23,24)
InChIKeyOKUUSHJRFGJSML-UHFFFAOYSA-N
XLogP-0.80
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid with MolForge

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Related Compounds

1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione
CID 15509880
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56965948
1-[(3aS,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidine-2,4-dione
CID 125124799
1-[(3aR,4R,6S,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 51396763
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid?
The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid (CID 21147965) is [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid.
What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid?
The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid is O=c1ccn(C2OC(CO)C3OC(c4ccccc4)(P(=O)(O)O)OC32)c(=O)[nH]1.
What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid?
The InChIKey is OKUUSHJRFGJSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O9P/c19-8-10-12-13(14(25-10)18-7-6-11(20)17-15(18)21)27-16(26-12,28(22,23)24)9-4-2-1-3-5-9/h1-7,10,12-14,19H,8H2,(H,17,20,21)(H2,22,23,24).
What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid?
[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid has a molecular weight of 412.29 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid is sourced from PubChem (CID 21147965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).