[6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate

C19H24ClN7O3 — CID 22928951

IUPAC[6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate
SMILESCCCCNc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C19H24ClN7O3/c1-4-5-8-22-17-25-15(21)14-16(26-17)27(10-12-6-7-13(20)23-9-12)18(24-14)30-19(28)29-11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,21,22,25,26)
InChIKeyODTUAFIABPXLQX-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.64
Rot. Bonds8

About [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate

[6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate (PubChem CID 22928951) has the molecular formula C19H24ClN7O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate
PubChem CID22928951
Molecular FormulaC19H24ClN7O3
Molecular Weight433.90 g/mol
Exact Mass433.16
IUPAC Name[6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate
SMILESCCCCNc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C19H24ClN7O3/c1-4-5-8-22-17-25-15(21)14-16(26-17)27(10-12-6-7-13(20)23-9-12)18(24-14)30-19(28)29-11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,21,22,25,26)
InChIKeyODTUAFIABPXLQX-UHFFFAOYSA-N
XLogP3.64
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate?
The IUPAC name of [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate (CID 22928951) is [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate.
What is the SMILES notation for [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate?
The canonical SMILES for [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate is CCCCNc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3ccc(Cl)nc3)c2n1.
What is the InChIKey of [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate?
The InChIKey is ODTUAFIABPXLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O3/c1-4-5-8-22-17-25-15(21)14-16(26-17)27(10-12-6-7-13(20)23-9-12)18(24-14)30-19(28)29-11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,21,22,25,26).
What are the key properties of [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate?
[6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate has a molecular weight of 433.90 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]purin-8-yl] propan-2-yl carbonate is sourced from PubChem (CID 22928951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).