1-(6-aminopurin-9-yl)hexane-1,6-diol

C11H17N5O2 — CID 67892821

IUPAC1-(6-aminopurin-9-yl)hexane-1,6-diol
SMILESNc1ncnc2c1ncn2C(O)CCCCCO
InChIInChI=1S/C11H17N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)8(18)4-2-1-3-5-17/h6-8,17-18H,1-5H2,(H2,12,13,14)
InChIKeyRECTXVHMHKMCFC-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.45
Rot. Bonds6

About 1-(6-aminopurin-9-yl)hexane-1,6-diol

1-(6-aminopurin-9-yl)hexane-1,6-diol (PubChem CID 67892821) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)hexane-1,6-diol.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)hexane-1,6-diol
PubChem CID67892821
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name1-(6-aminopurin-9-yl)hexane-1,6-diol
SMILESNc1ncnc2c1ncn2C(O)CCCCCO
InChIInChI=1S/C11H17N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)8(18)4-2-1-3-5-17/h6-8,17-18H,1-5H2,(H2,12,13,14)
InChIKeyRECTXVHMHKMCFC-UHFFFAOYSA-N
XLogP0.45
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane
CID 155737450
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
9-(1-aminopentyl)purin-6-amine
CID 174938588
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
CID 54611613
(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
CID 174798774
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)hexane-1,6-diol?
The IUPAC name of 1-(6-aminopurin-9-yl)hexane-1,6-diol (CID 67892821) is 1-(6-aminopurin-9-yl)hexane-1,6-diol.
What is the SMILES notation for 1-(6-aminopurin-9-yl)hexane-1,6-diol?
The canonical SMILES for 1-(6-aminopurin-9-yl)hexane-1,6-diol is Nc1ncnc2c1ncn2C(O)CCCCCO.
What is the InChIKey of 1-(6-aminopurin-9-yl)hexane-1,6-diol?
The InChIKey is RECTXVHMHKMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)8(18)4-2-1-3-5-17/h6-8,17-18H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(6-aminopurin-9-yl)hexane-1,6-diol?
1-(6-aminopurin-9-yl)hexane-1,6-diol has a molecular weight of 251.29 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)hexane-1,6-diol is sourced from PubChem (CID 67892821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).