[[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate

C25H26N2O11P2-2 — CID 59812647

IUPAC[[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate
SMILESCc1ccc(P(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=C4C=C(c5ccccc5)OC4NC3=O)[C@@H](O)C2O)cc1C
InChIInChI=1S/C25H28N2O11P2/c1-14-8-9-18(10-15(14)2)39(31,32)38-40(33,34)35-13-20-21(28)22(29)24(37-20)27-12-17-11-19(16-6-4-3-5-7-16)36-23(17)26-25(27)30/h3-12,20-24,28-29H,13H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)/p-2/t20-,21?,22+,23?,24-/m1/s1
InChIKeyMSMNXWREIUZYRX-PUCCQLNPSA-L
MW592.43 g/mol
LogP0.74
Rot. Bonds8

About [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate

[[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate (PubChem CID 59812647) has the molecular formula C25H26N2O11P2-2 and a molecular weight of 592.43 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate.

Molecular Properties

Compound Name[[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate
PubChem CID59812647
Molecular FormulaC25H26N2O11P2-2
Molecular Weight592.43 g/mol
Exact Mass592.10
IUPAC Name[[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate
SMILESCc1ccc(P(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=C4C=C(c5ccccc5)OC4NC3=O)[C@@H](O)C2O)cc1C
InChIInChI=1S/C25H28N2O11P2/c1-14-8-9-18(10-15(14)2)39(31,32)38-40(33,34)35-13-20-21(28)22(29)24(37-20)27-12-17-11-19(16-6-4-3-5-7-16)36-23(17)26-25(27)30/h3-12,20-24,28-29H,13H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)/p-2/t20-,21?,22+,23?,24-/m1/s1
InChIKeyMSMNXWREIUZYRX-PUCCQLNPSA-L
XLogP0.74
TPSA189.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.43
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate?
The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate (CID 59812647) is [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate.
What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate?
The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate is Cc1ccc(P(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=C4C=C(c5ccccc5)OC4NC3=O)[C@@H](O)C2O)cc1C.
What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate?
The InChIKey is MSMNXWREIUZYRX-PUCCQLNPSA-L. The full InChI is InChI=1S/C25H28N2O11P2/c1-14-8-9-18(10-15(14)2)39(31,32)38-40(33,34)35-13-20-21(28)22(29)24(37-20)27-12-17-11-19(16-6-4-3-5-7-16)36-23(17)26-25(27)30/h3-12,20-24,28-29H,13H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)/p-2/t20-,21?,22+,23?,24-/m1/s1.
What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate?
[[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate has a molecular weight of 592.43 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(2-oxo-6-phenyl-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(3,4-dimethylphenyl)phosphinate is sourced from PubChem (CID 59812647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).