2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate

C7H11N5O9P2 — CID 135764586

IUPAC2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
SMILESNc1nc2ncc(CO)nc2c(=O)[nH]1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C7H7N5O2.H4O7P2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5;1-8(2,3)7-9(4,5)6/h1,13H,2H2,(H3,8,9,11,12,14);(H2,1,2,3)(H2,4,5,6)
InChIKeyBMUHQUYGOJAYET-UHFFFAOYSA-N
MW371.14 g/mol
LogP-2.02
Rot. Bonds3

About 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate

2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate (PubChem CID 135764586) has the molecular formula C7H11N5O9P2 and a molecular weight of 371.14 g/mol. Its IUPAC name is 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
PubChem CID135764586
Molecular FormulaC7H11N5O9P2
Molecular Weight371.14 g/mol
Exact Mass371.00
IUPAC Name2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
SMILESNc1nc2ncc(CO)nc2c(=O)[nH]1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C7H7N5O2.H4O7P2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5;1-8(2,3)7-9(4,5)6/h1,13H,2H2,(H3,8,9,11,12,14);(H2,1,2,3)(H2,4,5,6)
InChIKeyBMUHQUYGOJAYET-UHFFFAOYSA-N
XLogP-2.02
TPSA242.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.14
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
CID 135408877
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
2-amino-4-oxo-3H-pteridine-6-carbaldehyde
CID 135409352
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
CID 160888708
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate?
The IUPAC name of 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate (CID 135764586) is 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate?
The canonical SMILES for 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate is Nc1nc2ncc(CO)nc2c(=O)[nH]1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate?
The InChIKey is BMUHQUYGOJAYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2.H4O7P2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5;1-8(2,3)7-9(4,5)6/h1,13H,2H2,(H3,8,9,11,12,14);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate?
2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate has a molecular weight of 371.14 g/mol, XLogP of -2.02, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate is sourced from PubChem (CID 135764586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).