(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate

C24H29N4O8P — CID 110171714

IUPAC(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate
SMILESCn1c(=O)c2nc(-c3ccccc3)c(OP(=O)(OCC3CCCO3)OCC3CCCO3)nc2n(C)c1=O
InChIInChI=1S/C24H29N4O8P/c1-27-21-20(23(29)28(2)24(27)30)25-19(16-8-4-3-5-9-16)22(26-21)36-37(31,34-14-17-10-6-12-32-17)35-15-18-11-7-13-33-18/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3
InChIKeyOJDGWMIPOWPJPU-UHFFFAOYSA-N
MW532.49 g/mol
LogP2.57
Rot. Bonds9

About (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate

(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate (PubChem CID 110171714) has the molecular formula C24H29N4O8P and a molecular weight of 532.49 g/mol. Its IUPAC name is (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate.

Molecular Properties

Compound Name(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate
PubChem CID110171714
Molecular FormulaC24H29N4O8P
Molecular Weight532.49 g/mol
Exact Mass532.17
IUPAC Name(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate
SMILESCn1c(=O)c2nc(-c3ccccc3)c(OP(=O)(OCC3CCCO3)OCC3CCCO3)nc2n(C)c1=O
InChIInChI=1S/C24H29N4O8P/c1-27-21-20(23(29)28(2)24(27)30)25-19(16-8-4-3-5-9-16)22(26-21)36-37(31,34-14-17-10-6-12-32-17)35-15-18-11-7-13-33-18/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3
InChIKeyOJDGWMIPOWPJPU-UHFFFAOYSA-N
XLogP2.57
TPSA133.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylphenyl) oxolan-2-ylmethyl phosphate
CID 154197869
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
CID 110171741
[(2R)-oxolan-2-yl]methyl 2-methyl-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 42352991
1-benzyl-7-chloro-3-methyl-6-phenylpteridine-2,4-dione
CID 11463083
2-methoxy-8-[[(2R)-oxolan-2-yl]methyl]-6-phenylpteridin-7-one
CID 3233794
1-(oxolan-2-ylmethyl)-2,4,5-triphenylimidazole
CID 102110360
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 93065431
1,3,7-trimethyl-2,4-dioxo-N-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 53007734
5-methyl-N-[2-(oxolan-2-ylmethoxy)phenyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 131932626
2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 40908099

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate?
The IUPAC name of (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate (CID 110171714) is (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate.
What is the SMILES notation for (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate?
The canonical SMILES for (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate is Cn1c(=O)c2nc(-c3ccccc3)c(OP(=O)(OCC3CCCO3)OCC3CCCO3)nc2n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate?
The InChIKey is OJDGWMIPOWPJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O8P/c1-27-21-20(23(29)28(2)24(27)30)25-19(16-8-4-3-5-9-16)22(26-21)36-37(31,34-14-17-10-6-12-32-17)35-15-18-11-7-13-33-18/h3-5,8-9,17-18H,6-7,10-15H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate?
(1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate has a molecular weight of 532.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,4-dioxo-6-phenylpteridin-7-yl) bis(oxolan-2-ylmethyl) phosphate is sourced from PubChem (CID 110171714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).