(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid

C6H10N2O6P2 — CID 22365324

IUPAC(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cc1ncccn1)P(=O)(O)O
InChIInChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)4-5-7-2-1-3-8-5/h1-3,6H,4H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyRBKGAUBNWJQFCC-UHFFFAOYSA-N
MW268.10 g/mol
LogP-0.30
Rot. Bonds4

About (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid

(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid (PubChem CID 22365324) has the molecular formula C6H10N2O6P2 and a molecular weight of 268.10 g/mol. Its IUPAC name is (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid.

Molecular Properties

Compound Name(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid
PubChem CID22365324
Molecular FormulaC6H10N2O6P2
Molecular Weight268.10 g/mol
Exact Mass268.00
IUPAC Name(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cc1ncccn1)P(=O)(O)O
InChIInChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)4-5-7-2-1-3-8-5/h1-3,6H,4H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyRBKGAUBNWJQFCC-UHFFFAOYSA-N
XLogP-0.30
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyrimidin-2-ylmethoxymethylphosphonic acid
CID 21469983
phosphono dihydrogen phosphate;pyrimidin-2-ylmethanol
CID 87110897
3-hydroxy-4-pyrimidin-2-ylbutan-2-one
CID 137472987
3-methyl-4-pyrimidin-2-ylbutan-2-ol
CID 79424538
[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid
CID 23043549
1-amino-3-pyrimidin-2-ylpropan-2-ol
CID 83442577
ethane;2-(2-methylpropyl)pyrimidine
CID 169144494
(2R)-1-pyrimidin-2-ylpropan-2-amine
CID 95028657
phosphono pyrimidin-2-ylmethyl hydrogen phosphate
CID 54370937
pyrimidin-2-ylmethanol
CID 2763024
formaldehyde;bis(1,5-naphthyridine);phosphoric acid
CID 175591589
(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid
CID 19975357

Frequently Asked Questions

What is the IUPAC name of (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid?
The IUPAC name of (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid (CID 22365324) is (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid.
What is the SMILES notation for (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid?
The canonical SMILES for (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid is O=P(O)(O)C(Cc1ncccn1)P(=O)(O)O.
What is the InChIKey of (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid?
The InChIKey is RBKGAUBNWJQFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)4-5-7-2-1-3-8-5/h1-3,6H,4H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid?
(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid has a molecular weight of 268.10 g/mol, XLogP of -0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid is sourced from PubChem (CID 22365324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).