2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate

C5H8FN5O8P2 — CID 174593809

IUPAC2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.O=c1[nH]c(NF)nc2nc[nH]c12
InChIInChI=1S/C5H4FN5O.H4O7P2/c6-11-5-9-3-2(4(12)10-5)7-1-8-3;1-8(2,3)7-9(4,5)6/h1H,(H3,7,8,9,10,11,12);(H2,1,2,3)(H2,4,5,6)
InChIKeyBVTAINOVLXIWOX-UHFFFAOYSA-N
MW347.09 g/mol
LogP-0.87
Rot. Bonds3

About 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate

2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate (PubChem CID 174593809) has the molecular formula C5H8FN5O8P2 and a molecular weight of 347.09 g/mol. Its IUPAC name is 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
PubChem CID174593809
Molecular FormulaC5H8FN5O8P2
Molecular Weight347.09 g/mol
Exact Mass346.98
IUPAC Name2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.O=c1[nH]c(NF)nc2nc[nH]c12
InChIInChI=1S/C5H4FN5O.H4O7P2/c6-11-5-9-3-2(4(12)10-5)7-1-8-3;1-8(2,3)7-9(4,5)6/h1H,(H3,7,8,9,10,11,12);(H2,1,2,3)(H2,4,5,6)
InChIKeyBVTAINOVLXIWOX-UHFFFAOYSA-N
XLogP-0.87
TPSA210.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.09
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
CID 173320245
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one
CID 135435088
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090
2-(methylamino)-1,7-dihydropurin-6-one;thiophene
CID 174493595
2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
CID 137199465

Frequently Asked Questions

What is the IUPAC name of 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate?
The IUPAC name of 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate (CID 174593809) is 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate?
The canonical SMILES for 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.O=c1[nH]c(NF)nc2nc[nH]c12.
What is the InChIKey of 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate?
The InChIKey is BVTAINOVLXIWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN5O.H4O7P2/c6-11-5-9-3-2(4(12)10-5)7-1-8-3;1-8(2,3)7-9(4,5)6/h1H,(H3,7,8,9,10,11,12);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate?
2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate has a molecular weight of 347.09 g/mol, XLogP of -0.87, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate is sourced from PubChem (CID 174593809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).