[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate

C9H21N6O8P — CID 159835587

IUPAC[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
SMILESNc1nc(N)nc(NCO)n1.O=P(O)(O)OCC(CO)(CO)CO
InChIInChI=1S/C5H13O7P.C4H8N6O/c6-1-5(2-7,3-8)4-12-13(9,10)11;5-2-8-3(6)10-4(9-2)7-1-11/h6-8H,1-4H2,(H2,9,10,11);11H,1H2,(H5,5,6,7,8,9,10)
InChIKeyNOAISTYDOLEXNJ-UHFFFAOYSA-N
MW372.28 g/mol
LogP-3.54
Rot. Bonds8

About [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate

[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate (PubChem CID 159835587) has the molecular formula C9H21N6O8P and a molecular weight of 372.28 g/mol. Its IUPAC name is [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
PubChem CID159835587
Molecular FormulaC9H21N6O8P
Molecular Weight372.28 g/mol
Exact Mass372.12
IUPAC Name[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
SMILESNc1nc(N)nc(NCO)n1.O=P(O)(O)OCC(CO)(CO)CO
InChIInChI=1S/C5H13O7P.C4H8N6O/c6-1-5(2-7,3-8)4-12-13(9,10)11;5-2-8-3(6)10-4(9-2)7-1-11/h6-8H,1-4H2,(H2,9,10,11);11H,1H2,(H5,5,6,7,8,9,10)
InChIKeyNOAISTYDOLEXNJ-UHFFFAOYSA-N
XLogP-3.54
TPSA250.42 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500372.28
LogP ≤ 5-3.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
The IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate (CID 159835587) is [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
The canonical SMILES for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate is Nc1nc(N)nc(NCO)n1.O=P(O)(O)OCC(CO)(CO)CO.
What is the InChIKey of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
The InChIKey is NOAISTYDOLEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O7P.C4H8N6O/c6-1-5(2-7,3-8)4-12-13(9,10)11;5-2-8-3(6)10-4(9-2)7-1-11/h6-8H,1-4H2,(H2,9,10,11);11H,1H2,(H5,5,6,7,8,9,10).
What are the key properties of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate has a molecular weight of 372.28 g/mol, XLogP of -3.54, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 159835587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).