9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine

C13H18N5O3P — CID 101419070

IUPAC9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine
SMILESC/C(=C\[P+]1([O-])OCC(C)(C)CO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O3P/c1-9(4-22(19)20-5-13(2,3)6-21-22)18-8-17-10-11(14)15-7-16-12(10)18/h4,7-8H,5-6H2,1-3H3,(H2,14,15,16)/b9-4+
InChIKeyMTJUBAWZSUKFIT-RUDMXATFSA-N
MW323.29 g/mol
LogP1.42
Rot. Bonds2

About 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine

9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine (PubChem CID 101419070) has the molecular formula C13H18N5O3P and a molecular weight of 323.29 g/mol. Its IUPAC name is 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine
PubChem CID101419070
Molecular FormulaC13H18N5O3P
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine
SMILESC/C(=C\[P+]1([O-])OCC(C)(C)CO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O3P/c1-9(4-22(19)20-5-13(2,3)6-21-22)18-8-17-10-11(14)15-7-16-12(10)18/h4,7-8H,5-6H2,1-3H3,(H2,14,15,16)/b9-4+
InChIKeyMTJUBAWZSUKFIT-RUDMXATFSA-N
XLogP1.42
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(6-aminopurin-9-yl)ethanone
CID 56662952
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 146429677
(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile
CID 10774461
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-[3-(3,3-dimethylmorpholin-4-yl)propyl]purin-6-amine
CID 62897812
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
CID 10491516
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone
CID 175262953

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine?
The IUPAC name of 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine (CID 101419070) is 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine?
The canonical SMILES for 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine is C/C(=C\[P+]1([O-])OCC(C)(C)CO1)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine?
The InChIKey is MTJUBAWZSUKFIT-RUDMXATFSA-N. The full InChI is InChI=1S/C13H18N5O3P/c1-9(4-22(19)20-5-13(2,3)6-21-22)18-8-17-10-11(14)15-7-16-12(10)18/h4,7-8H,5-6H2,1-3H3,(H2,14,15,16)/b9-4+.
What are the key properties of 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine?
9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine has a molecular weight of 323.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine is sourced from PubChem (CID 101419070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).