[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C19H22NO12P3 — CID 72699256

IUPAC[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(-c4ccccc4)ccc32)C[C@@H]1O
InChIInChI=1S/C19H22NO12P3/c21-17-11-19(30-18(17)12-29-34(25,26)32-35(27,28)31-33(22,23)24)20-9-8-15-10-14(6-7-16(15)20)13-4-2-1-3-5-13/h1-10,17-19,21H,11-12H2,(H,25,26)(H,27,28)(H2,22,23,24)/t17-,18+,19+/m0/s1
InChIKeyYJLHBWKNHCVIEZ-IPMKNSEASA-N
MW549.30 g/mol
LogP3.30
Rot. Bonds9

About [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 72699256) has the molecular formula C19H22NO12P3 and a molecular weight of 549.30 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID72699256
Molecular FormulaC19H22NO12P3
Molecular Weight549.30 g/mol
Exact Mass549.04
IUPAC Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(-c4ccccc4)ccc32)C[C@@H]1O
InChIInChI=1S/C19H22NO12P3/c21-17-11-19(30-18(17)12-29-34(25,26)32-35(27,28)31-33(22,23)24)20-9-8-15-10-14(6-7-16(15)20)13-4-2-1-3-5-13/h1-10,17-19,21H,11-12H2,(H,25,26)(H,27,28)(H2,22,23,24)/t17-,18+,19+/m0/s1
InChIKeyYJLHBWKNHCVIEZ-IPMKNSEASA-N
XLogP3.30
TPSA194.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.30
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 72699256) is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3cc(-c4ccccc4)ccc32)C[C@@H]1O.
What is the InChIKey of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is YJLHBWKNHCVIEZ-IPMKNSEASA-N. The full InChI is InChI=1S/C19H22NO12P3/c21-17-11-19(30-18(17)12-29-34(25,26)32-35(27,28)31-33(22,23)24)20-9-8-15-10-14(6-7-16(15)20)13-4-2-1-3-5-13/h1-10,17-19,21H,11-12H2,(H,25,26)(H,27,28)(H2,22,23,24)/t17-,18+,19+/m0/s1.
What are the key properties of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 549.30 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-phenylindol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 72699256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).