[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid

C19H26ClN5O6P2 — CID 175665106

IUPAC[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2CCCCCOP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C19H26ClN5O6P2/c1-24(12-15-8-4-2-5-9-15)17-16-18(23-19(20)22-17)25(13-21-16)10-6-3-7-11-31-33(29,30)14-32(26,27)28/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyOLMZSRUZLJBCCU-UHFFFAOYSA-N
MW517.85 g/mol
LogP3.62
Rot. Bonds12

About [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid

[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 175665106) has the molecular formula C19H26ClN5O6P2 and a molecular weight of 517.85 g/mol. Its IUPAC name is [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID175665106
Molecular FormulaC19H26ClN5O6P2
Molecular Weight517.85 g/mol
Exact Mass517.10
IUPAC Name[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2CCCCCOP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C19H26ClN5O6P2/c1-24(12-15-8-4-2-5-9-15)17-16-18(23-19(20)22-17)25(13-21-16)10-6-3-7-11-31-33(29,30)14-32(26,27)28/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyOLMZSRUZLJBCCU-UHFFFAOYSA-N
XLogP3.62
TPSA150.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.85
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid (CID 175665106) is [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid is CN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2CCCCCOP(=O)(O)CP(=O)(O)O.
What is the InChIKey of [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is OLMZSRUZLJBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O6P2/c1-24(12-15-8-4-2-5-9-15)17-16-18(23-19(20)22-17)25(13-21-16)10-6-3-7-11-31-33(29,30)14-32(26,27)28/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,29,30)(H2,26,27,28).
What are the key properties of [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid?
[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 517.85 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 175665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).