7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine

C18H31N6O4P — CID 102314606

IUPAC7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine
SMILESCC(C)OP(=O)(COCCn1cnc2nc(N)nc(N3CCCC3)c21)OC(C)C
InChIInChI=1S/C18H31N6O4P/c1-13(2)27-29(25,28-14(3)4)12-26-10-9-24-11-20-16-15(24)17(22-18(19)21-16)23-7-5-6-8-23/h11,13-14H,5-10,12H2,1-4H3,(H2,19,21,22)
InChIKeyIHMQRRHFCIXLPH-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.03
Rot. Bonds10

About 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine

7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine (PubChem CID 102314606) has the molecular formula C18H31N6O4P and a molecular weight of 426.46 g/mol. Its IUPAC name is 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine.

Molecular Properties

Compound Name7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine
PubChem CID102314606
Molecular FormulaC18H31N6O4P
Molecular Weight426.46 g/mol
Exact Mass426.21
IUPAC Name7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine
SMILESCC(C)OP(=O)(COCCn1cnc2nc(N)nc(N3CCCC3)c21)OC(C)C
InChIInChI=1S/C18H31N6O4P/c1-13(2)27-29(25,28-14(3)4)12-26-10-9-24-11-20-16-15(24)17(22-18(19)21-16)23-7-5-6-8-23/h11,13-14H,5-10,12H2,1-4H3,(H2,19,21,22)
InChIKeyIHMQRRHFCIXLPH-UHFFFAOYSA-N
XLogP3.03
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine?
The IUPAC name of 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine (CID 102314606) is 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine.
What is the SMILES notation for 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine?
The canonical SMILES for 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine is CC(C)OP(=O)(COCCn1cnc2nc(N)nc(N3CCCC3)c21)OC(C)C.
What is the InChIKey of 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine?
The InChIKey is IHMQRRHFCIXLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N6O4P/c1-13(2)27-29(25,28-14(3)4)12-26-10-9-24-11-20-16-15(24)17(22-18(19)21-16)23-7-5-6-8-23/h11,13-14H,5-10,12H2,1-4H3,(H2,19,21,22).
What are the key properties of 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine?
7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine has a molecular weight of 426.46 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-6-pyrrolidin-1-ylpurin-2-amine is sourced from PubChem (CID 102314606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).