[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C25H33N6O16P3 — CID 177455157

IUPAC[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1NCCCCOc1cccc2c1Nc1nc(=O)n(C)cc1O2
InChIInChI=1S/C25H33N6O16P3/c1-14-11-31(20-10-15(32)19(45-20)13-43-49(38,39)47-50(40,41)46-48(35,36)37)25(34)28-22(14)26-8-3-4-9-42-16-6-5-7-17-21(16)27-23-18(44-17)12-30(2)24(33)29-23/h5-7,11-12,15,19-20,32H,3-4,8-10,13H2,1-2H3,(H,38,39)(H,40,41)(H,26,28,34)(H,27,29,33)(H2,35,36,37)/t15-,19+,20+/m0/s1
InChIKeyXSDNEYBFPKUZOK-CWFSZBLJSA-N
MW766.49 g/mol
LogP1.76
Rot. Bonds15

About [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 177455157) has the molecular formula C25H33N6O16P3 and a molecular weight of 766.49 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID177455157
Molecular FormulaC25H33N6O16P3
Molecular Weight766.49 g/mol
Exact Mass766.12
IUPAC Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1NCCCCOc1cccc2c1Nc1nc(=O)n(C)cc1O2
InChIInChI=1S/C25H33N6O16P3/c1-14-11-31(20-10-15(32)19(45-20)13-43-49(38,39)47-50(40,41)46-48(35,36)37)25(34)28-22(14)26-8-3-4-9-42-16-6-5-7-17-21(16)27-23-18(44-17)12-30(2)24(33)29-23/h5-7,11-12,15,19-20,32H,3-4,8-10,13H2,1-2H3,(H,38,39)(H,40,41)(H,26,28,34)(H,27,29,33)(H2,35,36,37)/t15-,19+,20+/m0/s1
InChIKeyXSDNEYBFPKUZOK-CWFSZBLJSA-N
XLogP1.76
TPSA301.58 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.49
LogP ≤ 51.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 177455157) is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1NCCCCOc1cccc2c1Nc1nc(=O)n(C)cc1O2.
What is the InChIKey of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is XSDNEYBFPKUZOK-CWFSZBLJSA-N. The full InChI is InChI=1S/C25H33N6O16P3/c1-14-11-31(20-10-15(32)19(45-20)13-43-49(38,39)47-50(40,41)46-48(35,36)37)25(34)28-22(14)26-8-3-4-9-42-16-6-5-7-17-21(16)27-23-18(44-17)12-30(2)24(33)29-23/h5-7,11-12,15,19-20,32H,3-4,8-10,13H2,1-2H3,(H,38,39)(H,40,41)(H,26,28,34)(H,27,29,33)(H2,35,36,37)/t15-,19+,20+/m0/s1.
What are the key properties of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 766.49 g/mol, XLogP of 1.76, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 177455157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).