(4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate

C6H13N3O8P2 — CID 22290169

IUPAC(4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate
SMILESCc1ncc(CO)c(N)n1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C6H9N3O.H4O7P2/c1-4-8-2-5(3-10)6(7)9-4;1-8(2,3)7-9(4,5)6/h2,10H,3H2,1H3,(H2,7,8,9);(H2,1,2,3)(H2,4,5,6)
InChIKeyPCFPIDTUHTVMCO-UHFFFAOYSA-N
MW317.13 g/mol
LogP-0.95
Rot. Bonds3

About (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate

(4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate (PubChem CID 22290169) has the molecular formula C6H13N3O8P2 and a molecular weight of 317.13 g/mol. Its IUPAC name is (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name(4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate
PubChem CID22290169
Molecular FormulaC6H13N3O8P2
Molecular Weight317.13 g/mol
Exact Mass317.02
IUPAC Name(4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate
SMILESCc1ncc(CO)c(N)n1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C6H9N3O.H4O7P2/c1-4-8-2-5(3-10)6(7)9-4;1-8(2,3)7-9(4,5)6/h2,10H,3H2,1H3,(H2,7,8,9);(H2,1,2,3)(H2,4,5,6)
InChIKeyPCFPIDTUHTVMCO-UHFFFAOYSA-N
XLogP-0.95
TPSA196.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.13
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate?
The IUPAC name of (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate (CID 22290169) is (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate.
What is the SMILES notation for (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate?
The canonical SMILES for (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate is Cc1ncc(CO)c(N)n1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate?
The InChIKey is PCFPIDTUHTVMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O.H4O7P2/c1-4-8-2-5(3-10)6(7)9-4;1-8(2,3)7-9(4,5)6/h2,10H,3H2,1H3,(H2,7,8,9);(H2,1,2,3)(H2,4,5,6).
What are the key properties of (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate?
(4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate has a molecular weight of 317.13 g/mol, XLogP of -0.95, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate is sourced from PubChem (CID 22290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).