7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine

C12H13ClF6N5OP — CID 56990062

IUPAC7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine
SMILESNc1nc(Cl)c2c(ncn2CCOCP(CC(F)(F)F)CC(F)(F)F)n1
InChIInChI=1S/C12H13ClF6N5OP/c13-8-7-9(23-10(20)22-8)21-5-24(7)1-2-25-6-26(3-11(14,15)16)4-12(17,18)19/h5H,1-4,6H2,(H2,20,22,23)
InChIKeyAIUVAVJPYJCSEP-UHFFFAOYSA-N
MW423.69 g/mol
LogP3.64
Rot. Bonds7

About 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine

7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine (PubChem CID 56990062) has the molecular formula C12H13ClF6N5OP and a molecular weight of 423.69 g/mol. Its IUPAC name is 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine.

Molecular Properties

Compound Name7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine
PubChem CID56990062
Molecular FormulaC12H13ClF6N5OP
Molecular Weight423.69 g/mol
Exact Mass423.05
IUPAC Name7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine
SMILESNc1nc(Cl)c2c(ncn2CCOCP(CC(F)(F)F)CC(F)(F)F)n1
InChIInChI=1S/C12H13ClF6N5OP/c13-8-7-9(23-10(20)22-8)21-5-24(7)1-2-25-6-26(3-11(14,15)16)4-12(17,18)19/h5H,1-4,6H2,(H2,20,22,23)
InChIKeyAIUVAVJPYJCSEP-UHFFFAOYSA-N
XLogP3.64
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine?
The IUPAC name of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine (CID 56990062) is 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine.
What is the SMILES notation for 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine?
The canonical SMILES for 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine is Nc1nc(Cl)c2c(ncn2CCOCP(CC(F)(F)F)CC(F)(F)F)n1.
What is the InChIKey of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine?
The InChIKey is AIUVAVJPYJCSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF6N5OP/c13-8-7-9(23-10(20)22-8)21-5-24(7)1-2-25-6-26(3-11(14,15)16)4-12(17,18)19/h5H,1-4,6H2,(H2,20,22,23).
What are the key properties of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine?
7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine has a molecular weight of 423.69 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine is sourced from PubChem (CID 56990062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).