tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

C39H36Cl3N6O19P — CID 126564113

IUPACtris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4c(=O)[nH]c(=O)c5cc(Cl)ccc54)[C@H](O)[C@@H]3O)OC[C@H]3O[C@@H](n4c(=O)[nH]c(=O)c5cc(Cl)ccc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2ccc(Cl)cc12
InChIInChI=1S/C39H36Cl3N6O19P/c40-13-1-4-19-16(7-13)31(55)43-37(58)46(19)34-28(52)25(49)22(65-34)10-62-68(61,63-11-23-26(50)29(53)35(66-23)47-20-5-2-14(41)8-17(20)32(56)44-38(47)59)64-12-24-27(51)30(54)36(67-24)48-21-6-3-15(42)9-18(21)33(57)45-39(48)60/h1-9,22-30,34-36,49-54H,10-12H2,(H,43,55,58)(H,44,56,59)(H,45,57,60)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1
InChIKeyJNODUNDPTYKQAU-VMDFPKPOSA-N
MW1030.07 g/mol
LogP-0.93
Rot. Bonds12

About tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (PubChem CID 126564113) has the molecular formula C39H36Cl3N6O19P and a molecular weight of 1030.07 g/mol. Its IUPAC name is tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
PubChem CID126564113
Molecular FormulaC39H36Cl3N6O19P
Molecular Weight1030.07 g/mol
Exact Mass1028.08
IUPAC Nametris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4c(=O)[nH]c(=O)c5cc(Cl)ccc54)[C@H](O)[C@@H]3O)OC[C@H]3O[C@@H](n4c(=O)[nH]c(=O)c5cc(Cl)ccc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2ccc(Cl)cc12
InChIInChI=1S/C39H36Cl3N6O19P/c40-13-1-4-19-16(7-13)31(55)43-37(58)46(19)34-28(52)25(49)22(65-34)10-62-68(61,63-11-23-26(50)29(53)35(66-23)47-20-5-2-14(41)8-17(20)32(56)44-38(47)59)64-12-24-27(51)30(54)36(67-24)48-21-6-3-15(42)9-18(21)33(57)45-39(48)60/h1-9,22-30,34-36,49-54H,10-12H2,(H,43,55,58)(H,44,56,59)(H,45,57,60)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1
InChIKeyJNODUNDPTYKQAU-VMDFPKPOSA-N
XLogP-0.93
TPSA358.41 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.07
LogP ≤ 5-0.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
The IUPAC name of tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (CID 126564113) is tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.
What is the SMILES notation for tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
The canonical SMILES for tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4c(=O)[nH]c(=O)c5cc(Cl)ccc54)[C@H](O)[C@@H]3O)OC[C@H]3O[C@@H](n4c(=O)[nH]c(=O)c5cc(Cl)ccc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2ccc(Cl)cc12.
What is the InChIKey of tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
The InChIKey is JNODUNDPTYKQAU-VMDFPKPOSA-N. The full InChI is InChI=1S/C39H36Cl3N6O19P/c40-13-1-4-19-16(7-13)31(55)43-37(58)46(19)34-28(52)25(49)22(65-34)10-62-68(61,63-11-23-26(50)29(53)35(66-23)47-20-5-2-14(41)8-17(20)32(56)44-38(47)59)64-12-24-27(51)30(54)36(67-24)48-21-6-3-15(42)9-18(21)33(57)45-39(48)60/h1-9,22-30,34-36,49-54H,10-12H2,(H,43,55,58)(H,44,56,59)(H,45,57,60)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1.
What are the key properties of tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?
tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate has a molecular weight of 1030.07 g/mol, XLogP of -0.93, 12 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(2R,3S,4R,5R)-5-(6-chloro-2,4-dioxoquinazolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 126564113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).