dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C17H26N5O14P3 — CID 59207878

IUPACdihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILESO=C(Cc1cnc[nH]1)NCCCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N5O14P3/c23-12-5-15(34-13(12)8-33-38(29,30)36-39(31,32)35-37(27)28)22-7-10(16(25)21-17(22)26)2-1-3-19-14(24)4-11-6-18-9-20-11/h6-7,9,12-13,15,23,27-28H,1-5,8H2,(H,18,20)(H,19,24)(H,29,30)(H,31,32)(H,21,25,26)/t12?,13-,15-/m1/s1
InChIKeySENOBDMSNTTXJE-JYRZLJSNSA-N
MW617.34 g/mol
LogP-1.34
Rot. Bonds14

About dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 59207878) has the molecular formula C17H26N5O14P3 and a molecular weight of 617.34 g/mol. Its IUPAC name is dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namedihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
PubChem CID59207878
Molecular FormulaC17H26N5O14P3
Molecular Weight617.34 g/mol
Exact Mass617.07
IUPAC Namedihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILESO=C(Cc1cnc[nH]1)NCCCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N5O14P3/c23-12-5-15(34-13(12)8-33-38(29,30)36-39(31,32)35-37(27)28)22-7-10(16(25)21-17(22)26)2-1-3-19-14(24)4-11-6-18-9-20-11/h6-7,9,12-13,15,23,27-28H,1-5,8H2,(H,18,20)(H,19,24)(H,29,30)(H,31,32)(H,21,25,26)/t12?,13-,15-/m1/s1
InChIKeySENOBDMSNTTXJE-JYRZLJSNSA-N
XLogP-1.34
TPSA284.85 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.34
LogP ≤ 5-1.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 59207878) is dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is O=C(Cc1cnc[nH]1)NCCCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The InChIKey is SENOBDMSNTTXJE-JYRZLJSNSA-N. The full InChI is InChI=1S/C17H26N5O14P3/c23-12-5-15(34-13(12)8-33-38(29,30)36-39(31,32)35-37(27)28)22-7-10(16(25)21-17(22)26)2-1-3-19-14(24)4-11-6-18-9-20-11/h6-7,9,12-13,15,23,27-28H,1-5,8H2,(H,18,20)(H,19,24)(H,29,30)(H,31,32)(H,21,25,26)/t12?,13-,15-/m1/s1.
What are the key properties of dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 617.34 g/mol, XLogP of -1.34, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 59207878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).