phosphono pyrimidin-2-ylmethyl hydrogen phosphate

C5H8N2O7P2 — CID 54370937

IUPACphosphono pyrimidin-2-ylmethyl hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCc1ncccn1
InChIInChI=1S/C5H8N2O7P2/c8-15(9,10)14-16(11,12)13-4-5-6-2-1-3-7-5/h1-3H,4H2,(H,11,12)(H2,8,9,10)
InChIKeyUTDJXBRTIMVQSU-UHFFFAOYSA-N
MW270.07 g/mol
LogP0.20
Rot. Bonds5

About phosphono pyrimidin-2-ylmethyl hydrogen phosphate

phosphono pyrimidin-2-ylmethyl hydrogen phosphate (PubChem CID 54370937) has the molecular formula C5H8N2O7P2 and a molecular weight of 270.07 g/mol. Its IUPAC name is phosphono pyrimidin-2-ylmethyl hydrogen phosphate.

Molecular Properties

Compound Namephosphono pyrimidin-2-ylmethyl hydrogen phosphate
PubChem CID54370937
Molecular FormulaC5H8N2O7P2
Molecular Weight270.07 g/mol
Exact Mass269.98
IUPAC Namephosphono pyrimidin-2-ylmethyl hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCc1ncccn1
InChIInChI=1S/C5H8N2O7P2/c8-15(9,10)14-16(11,12)13-4-5-6-2-1-3-7-5/h1-3H,4H2,(H,11,12)(H2,8,9,10)
InChIKeyUTDJXBRTIMVQSU-UHFFFAOYSA-N
XLogP0.20
TPSA139.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phosphono dihydrogen phosphate;pyrimidin-2-ylmethanol
CID 87110897
pyrimidin-2-ylmethoxymethylphosphonic acid
CID 21469983
(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
CID 217
(3-methoxyphenyl)methyl phosphono hydrogen phosphate
CID 151235649
[hydroxy(phosphonooxy)phosphoryl]oxy-(3-methyl-2-pyridinyl)phosphinic acid
CID 174882327
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
sodium;diphosphono hydrogen phosphate;hydride;pyridine
CID 175384795
(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid
CID 22365324
dibenzyl hydrogen phosphate;silver
CID 85301331
ethoxy(pyridin-2-ylmethyl)phosphinic acid
CID 86045425
phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate
CID 168749406
methane;phenyl phosphono hydrogen phosphate
CID 88820079

Frequently Asked Questions

What is the IUPAC name of phosphono pyrimidin-2-ylmethyl hydrogen phosphate?
The IUPAC name of phosphono pyrimidin-2-ylmethyl hydrogen phosphate (CID 54370937) is phosphono pyrimidin-2-ylmethyl hydrogen phosphate.
What is the SMILES notation for phosphono pyrimidin-2-ylmethyl hydrogen phosphate?
The canonical SMILES for phosphono pyrimidin-2-ylmethyl hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCc1ncccn1.
What is the InChIKey of phosphono pyrimidin-2-ylmethyl hydrogen phosphate?
The InChIKey is UTDJXBRTIMVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O7P2/c8-15(9,10)14-16(11,12)13-4-5-6-2-1-3-7-5/h1-3H,4H2,(H,11,12)(H2,8,9,10).
What are the key properties of phosphono pyrimidin-2-ylmethyl hydrogen phosphate?
phosphono pyrimidin-2-ylmethyl hydrogen phosphate has a molecular weight of 270.07 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono pyrimidin-2-ylmethyl hydrogen phosphate is sourced from PubChem (CID 54370937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).