2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol

C9H14N6O2 — CID 15516211

IUPAC2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
SMILESNc1nc(N)c2ncn(CC(CO)CO)c2n1
InChIInChI=1S/C9H14N6O2/c10-7-6-8(14-9(11)13-7)15(4-12-6)1-5(2-16)3-17/h4-5,16-17H,1-3H2,(H4,10,11,13,14)
InChIKeyGKANYIYHVWIXIC-UHFFFAOYSA-N
MW238.25 g/mol
LogP-1.41
Rot. Bonds4

About 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol

2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol (PubChem CID 15516211) has the molecular formula C9H14N6O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
PubChem CID15516211
Molecular FormulaC9H14N6O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
SMILESNc1nc(N)c2ncn(CC(CO)CO)c2n1
InChIInChI=1S/C9H14N6O2/c10-7-6-8(14-9(11)13-7)15(4-12-6)1-5(2-16)3-17/h4-5,16-17H,1-3H2,(H4,10,11,13,14)
InChIKeyGKANYIYHVWIXIC-UHFFFAOYSA-N
XLogP-1.41
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-amino-6-hydrazinylpurin-9-yl)methyl]propane-1,3-diol
CID 15516210
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
9-[(2S)-3-methoxy-2-methylpropyl]purine-2,6-diamine
CID 163571544
(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
CID 143717485
(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-ol
CID 67450867
2-[2-(2,6-diaminopurin-9-yl)ethoxy]ethanol
CID 143078293
9-[(2S)-3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 68817309
9-[3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 67642946
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
[(1S,2R)-2-[(2,6-diaminopurin-9-yl)methyl]cyclopentyl]methanol
CID 102426371
3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
CID 14555961
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol (CID 15516211) is 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol is Nc1nc(N)c2ncn(CC(CO)CO)c2n1.
What is the InChIKey of 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol?
The InChIKey is GKANYIYHVWIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2/c10-7-6-8(14-9(11)13-7)15(4-12-6)1-5(2-16)3-17/h4-5,16-17H,1-3H2,(H4,10,11,13,14).
What are the key properties of 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol?
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol has a molecular weight of 238.25 g/mol, XLogP of -1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 15516211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).