sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane

C14H22N5NaO-2 — CID 155737450

IUPACsodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane
SMILES[CH2-]C([CH2-])CCC(O)n1cnc2c(N)ncnc21.[CH2-]CC.[Na+]
InChIInChI=1S/C11H15N5O.C3H7.Na/c1-7(2)3-4-8(17)16-6-15-9-10(12)13-5-14-11(9)16;1-3-2;/h5-8,17H,1-4H2,(H2,12,13,14);1,3H2,2H3;/q-2;-1;+1
InChIKeyMCDCMIUOIJHTGD-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.80
Rot. Bonds4

About sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane

sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane (PubChem CID 155737450) has the molecular formula C14H22N5NaO-2 and a molecular weight of 299.35 g/mol. Its IUPAC name is sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane.

Molecular Properties

Compound Namesodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane
PubChem CID155737450
Molecular FormulaC14H22N5NaO-2
Molecular Weight299.35 g/mol
Exact Mass299.17
IUPAC Namesodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane
SMILES[CH2-]C([CH2-])CCC(O)n1cnc2c(N)ncnc21.[CH2-]CC.[Na+]
InChIInChI=1S/C11H15N5O.C3H7.Na/c1-7(2)3-4-8(17)16-6-15-9-10(12)13-5-14-11(9)16;1-3-2;/h5-8,17H,1-4H2,(H2,12,13,14);1,3H2,2H3;/q-2;-1;+1
InChIKeyMCDCMIUOIJHTGD-UHFFFAOYSA-N
XLogP-0.80
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
9-(1-aminopentyl)purin-6-amine
CID 174938588
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
9-[2-[ethyl(methyl)amino]-1-methoxyethyl]purin-6-amine
CID 170584752
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate
CID 53428116
3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
CID 10491516
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544

Frequently Asked Questions

What is the IUPAC name of sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane?
The IUPAC name of sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane (CID 155737450) is sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane.
What is the SMILES notation for sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane?
The canonical SMILES for sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane is [CH2-]C([CH2-])CCC(O)n1cnc2c(N)ncnc21.[CH2-]CC.[Na+].
What is the InChIKey of sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane?
The InChIKey is MCDCMIUOIJHTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O.C3H7.Na/c1-7(2)3-4-8(17)16-6-15-9-10(12)13-5-14-11(9)16;1-3-2;/h5-8,17H,1-4H2,(H2,12,13,14);1,3H2,2H3;/q-2;-1;+1.
What are the key properties of sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane?
sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane has a molecular weight of 299.35 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane is sourced from PubChem (CID 155737450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).