[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine

C9H17N2O13P3 — CID 88642547

IUPAC[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@H](O)[C@@H](CO)O1.c1cncnc1
InChIInChI=1S/C5H13O13P3.C4H4N2/c6-2-4-3(7)1-5(15-4)16-20(11,12)18-21(13,14)17-19(8,9)10;1-2-5-4-6-3-1/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10);1-4H/t3-,4+,5?;/m0./s1
InChIKeyWEXXDUUZKQLPPP-BWHBOLLTSA-N
MW454.16 g/mol
LogP-0.73
Rot. Bonds7

About [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine

[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine (PubChem CID 88642547) has the molecular formula C9H17N2O13P3 and a molecular weight of 454.16 g/mol. Its IUPAC name is [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine.

Molecular Properties

Compound Name[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine
PubChem CID88642547
Molecular FormulaC9H17N2O13P3
Molecular Weight454.16 g/mol
Exact Mass453.99
IUPAC Name[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@H](O)[C@@H](CO)O1.c1cncnc1
InChIInChI=1S/C5H13O13P3.C4H4N2/c6-2-4-3(7)1-5(15-4)16-20(11,12)18-21(13,14)17-19(8,9)10;1-2-5-4-6-3-1/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10);1-4H/t3-,4+,5?;/m0./s1
InChIKeyWEXXDUUZKQLPPP-BWHBOLLTSA-N
XLogP-0.73
TPSA235.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.16
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 135041657
phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
diazanium;[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 11543311
bis(cyclohexanamine);[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 137320820
bis(cyclohexanamine);[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 122129567
bis(cyclohexanamine);[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 71308661
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate
CID 175807194
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 24955113
6-amino-1H-pyrimidin-2-one;[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
CID 88512732
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
CID 87650480
(2,3-dihydroxy-5-oxopentyl) dihydrogen phosphate;[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 155089649

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?
The IUPAC name of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine (CID 88642547) is [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine.
What is the SMILES notation for [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?
The canonical SMILES for [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@H](O)[C@@H](CO)O1.c1cncnc1.
What is the InChIKey of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?
The InChIKey is WEXXDUUZKQLPPP-BWHBOLLTSA-N. The full InChI is InChI=1S/C5H13O13P3.C4H4N2/c6-2-4-3(7)1-5(15-4)16-20(11,12)18-21(13,14)17-19(8,9)10;1-2-5-4-6-3-1/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10);1-4H/t3-,4+,5?;/m0./s1.
What are the key properties of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?
[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine has a molecular weight of 454.16 g/mol, XLogP of -0.73, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine is sourced from PubChem (CID 88642547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).