[(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate

C6H8N3O8P2-3 — CID 46173469

IUPAC[(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate
SMILESCOc1ncc(COP(=O)([O-])OP(=O)([O-])[O-])c(N)n1
InChIInChI=1S/C6H11N3O8P2/c1-15-6-8-2-4(5(7)9-6)3-16-19(13,14)17-18(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3
InChIKeyGEPXPOUBHUUUNX-UHFFFAOYSA-K
MW312.09 g/mol
LogP-2.10
Rot. Bonds6

About [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate

[(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate (PubChem CID 46173469) has the molecular formula C6H8N3O8P2-3 and a molecular weight of 312.09 g/mol. Its IUPAC name is [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate
PubChem CID46173469
Molecular FormulaC6H8N3O8P2-3
Molecular Weight312.09 g/mol
Exact Mass311.98
IUPAC Name[(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate
SMILESCOc1ncc(COP(=O)([O-])OP(=O)([O-])[O-])c(N)n1
InChIInChI=1S/C6H11N3O8P2/c1-15-6-8-2-4(5(7)9-6)3-16-19(13,14)17-18(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3
InChIKeyGEPXPOUBHUUUNX-UHFFFAOYSA-K
XLogP-2.10
TPSA182.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.09
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate (CID 46173469) is [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate is COc1ncc(COP(=O)([O-])OP(=O)([O-])[O-])c(N)n1.
What is the InChIKey of [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate?
The InChIKey is GEPXPOUBHUUUNX-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H11N3O8P2/c1-15-6-8-2-4(5(7)9-6)3-16-19(13,14)17-18(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3.
What are the key properties of [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate?
[(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate has a molecular weight of 312.09 g/mol, XLogP of -2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-2-methoxypyrimidin-5-yl)methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 46173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).