2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol

C9H16N4O3 — CID 107845614

IUPAC2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESNc1ccc(NC(CO)(CO)CO)nc1N
InChIInChI=1S/C9H16N4O3/c10-6-1-2-7(12-8(6)11)13-9(3-14,4-15)5-16/h1-2,14-16H,3-5,10H2,(H3,11,12,13)
InChIKeyDPAUTJZZENEZRY-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.63
Rot. Bonds5

About 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol

2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107845614) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107845614
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESNc1ccc(NC(CO)(CO)CO)nc1N
InChIInChI=1S/C9H16N4O3/c10-6-1-2-7(12-8(6)11)13-9(3-14,4-15)5-16/h1-2,14-16H,3-5,10H2,(H3,11,12,13)
InChIKeyDPAUTJZZENEZRY-UHFFFAOYSA-N
XLogP-1.63
TPSA137.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol (CID 107845614) is 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol is Nc1ccc(NC(CO)(CO)CO)nc1N.
What is the InChIKey of 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is DPAUTJZZENEZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c10-6-1-2-7(12-8(6)11)13-9(3-14,4-15)5-16/h1-2,14-16H,3-5,10H2,(H3,11,12,13).
What are the key properties of 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 228.25 g/mol, XLogP of -1.63, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diamino-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107845614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).