chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine

C15H17ClN5O5P — CID 175071005

IUPACchlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine
SMILESCC(C)(OCc1cccc2c1O2)n1cnc2c(N)ncnc21.O=P(O)(O)Cl
InChIInChI=1S/C15H15N5O2.ClH2O3P/c1-15(2,21-6-9-4-3-5-10-12(9)22-10)20-8-19-11-13(16)17-7-18-14(11)20;1-5(2,3)4/h3-5,7-8H,6H2,1-2H3,(H2,16,17,18);(H2,2,3,4)
InChIKeyJIXDRFPHEVWIGB-UHFFFAOYSA-N
MW413.76 g/mol
LogP2.74
Rot. Bonds4

About chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine

chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine (PubChem CID 175071005) has the molecular formula C15H17ClN5O5P and a molecular weight of 413.76 g/mol. Its IUPAC name is chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine.

Molecular Properties

Compound Namechlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine
PubChem CID175071005
Molecular FormulaC15H17ClN5O5P
Molecular Weight413.76 g/mol
Exact Mass413.07
IUPAC Namechlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine
SMILESCC(C)(OCc1cccc2c1O2)n1cnc2c(N)ncnc21.O=P(O)(O)Cl
InChIInChI=1S/C15H15N5O2.ClH2O3P/c1-15(2,21-6-9-4-3-5-10-12(9)22-10)20-8-19-11-13(16)17-7-18-14(11)20;1-5(2,3)4/h3-5,7-8H,6H2,1-2H3,(H2,16,17,18);(H2,2,3,4)
InChIKeyJIXDRFPHEVWIGB-UHFFFAOYSA-N
XLogP2.74
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(6-aminopurin-9-yl)-1-methoxyethyl]-oxophosphanium
CID 173101965
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
9-(1-bromo-2-methoxypropan-2-yl)purin-6-amine
CID 14935376
2-(6-aminopurin-9-yl)-2,3-dimethylbut-3-en-1-ol
CID 10889815
9-(5-methyldecan-5-yl)purin-6-amine
CID 170323349
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate
CID 129244616
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
CID 118952572
[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 176592701
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544

Frequently Asked Questions

What is the IUPAC name of chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine?
The IUPAC name of chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine (CID 175071005) is chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine.
What is the SMILES notation for chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine?
The canonical SMILES for chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine is CC(C)(OCc1cccc2c1O2)n1cnc2c(N)ncnc21.O=P(O)(O)Cl.
What is the InChIKey of chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine?
The InChIKey is JIXDRFPHEVWIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2.ClH2O3P/c1-15(2,21-6-9-4-3-5-10-12(9)22-10)20-8-19-11-13(16)17-7-18-14(11)20;1-5(2,3)4/h3-5,7-8H,6H2,1-2H3,(H2,16,17,18);(H2,2,3,4).
What are the key properties of chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine?
chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine has a molecular weight of 413.76 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chlorophosphonic acid;9-[2-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-ylmethoxy)propan-2-yl]purin-6-amine is sourced from PubChem (CID 175071005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).