1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

C17H17N2O8P — CID 163789144

IUPAC1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESCC1(O)CC2=C(COP(=O)(Oc3ccccc3)O2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H17N2O8P/c1-17(22)9-12-13(25-15(17)19-8-7-14(20)18-16(19)21)10-24-28(23,27-12)26-11-5-3-2-4-6-11/h2-8,15,22H,9-10H2,1H3,(H,18,20,21)/t15-,17?,28?/m1/s1
InChIKeyMVEBJRSWIZJWEU-SDLXZWLTSA-N
MW408.30 g/mol
LogP1.65
Rot. Bonds3

About 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (PubChem CID 163789144) has the molecular formula C17H17N2O8P and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
PubChem CID163789144
Molecular FormulaC17H17N2O8P
Molecular Weight408.30 g/mol
Exact Mass408.07
IUPAC Name1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESCC1(O)CC2=C(COP(=O)(Oc3ccccc3)O2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H17N2O8P/c1-17(22)9-12-13(25-15(17)19-8-7-14(20)18-16(19)21)10-24-28(23,27-12)26-11-5-3-2-4-6-11/h2-8,15,22H,9-10H2,1H3,(H,18,20,21)/t15-,17?,28?/m1/s1
InChIKeyMVEBJRSWIZJWEU-SDLXZWLTSA-N
XLogP1.65
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]pyrimidine-2,4-dione
CID 101239260
(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
CID 134414836
(1R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-10,18-dimethyl-12-oxo-12-phenoxy-2,8,13,16-tetraoxa-11-aza-12λ5-phosphabicyclo[13.3.0]octadecane-3,9-dione
CID 134410902
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
(1R,13S,15S,18R,20R,21R)-20-(2,4-dioxopyrimidin-1-yl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
CID 134414714
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 129152237
1-[(2R,4S)-5,5-bis(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 169068397
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123991489
1-(3,4-dihydroxy-3-methyl-5-methylideneoxolan-2-yl)pyrimidine-2,4-dione
CID 123907819
1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 163543710

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (CID 163789144) is 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is CC1(O)CC2=C(COP(=O)(Oc3ccccc3)O2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The InChIKey is MVEBJRSWIZJWEU-SDLXZWLTSA-N. The full InChI is InChI=1S/C17H17N2O8P/c1-17(22)9-12-13(25-15(17)19-8-7-14(20)18-16(19)21)10-24-28(23,27-12)26-11-5-3-2-4-6-11/h2-8,15,22H,9-10H2,1H3,(H,18,20,21)/t15-,17?,28?/m1/s1.
What are the key properties of 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione has a molecular weight of 408.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-7-hydroxy-7-methyl-2-oxo-2-phenoxy-6,8-dihydro-4H-pyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163789144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).