9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine

C18H25ClN5O5P — CID 126549958

IUPAC9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine
SMILESCOc1ccc(COP(C)(=O)COCCn2cnc3c2NC(N)=NC3OC)cc1Cl
InChIInChI=1S/C18H25ClN5O5P/c1-26-14-5-4-12(8-13(14)19)9-29-30(3,25)11-28-7-6-24-10-21-15-16(24)22-18(20)23-17(15)27-2/h4-5,8,10,17H,6-7,9,11H2,1-3H3,(H3,20,22,23)
InChIKeyQYDVHFAAPNLAGD-UHFFFAOYSA-N
MW457.86 g/mol
LogP3.03
Rot. Bonds10

About 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine

9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine (PubChem CID 126549958) has the molecular formula C18H25ClN5O5P and a molecular weight of 457.86 g/mol. Its IUPAC name is 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine.

Molecular Properties

Compound Name9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine
PubChem CID126549958
Molecular FormulaC18H25ClN5O5P
Molecular Weight457.86 g/mol
Exact Mass457.13
IUPAC Name9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine
SMILESCOc1ccc(COP(C)(=O)COCCn2cnc3c2NC(N)=NC3OC)cc1Cl
InChIInChI=1S/C18H25ClN5O5P/c1-26-14-5-4-12(8-13(14)19)9-29-30(3,25)11-28-7-6-24-10-21-15-16(24)22-18(20)23-17(15)27-2/h4-5,8,10,17H,6-7,9,11H2,1-3H3,(H3,20,22,23)
InChIKeyQYDVHFAAPNLAGD-UHFFFAOYSA-N
XLogP3.03
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 53.03
H-Bond Donors ≤ 52
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 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine?
The IUPAC name of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine (CID 126549958) is 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine.
What is the SMILES notation for 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine?
The canonical SMILES for 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine is COc1ccc(COP(C)(=O)COCCn2cnc3c2NC(N)=NC3OC)cc1Cl.
What is the InChIKey of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine?
The InChIKey is QYDVHFAAPNLAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN5O5P/c1-26-14-5-4-12(8-13(14)19)9-29-30(3,25)11-28-7-6-24-10-21-15-16(24)22-18(20)23-17(15)27-2/h4-5,8,10,17H,6-7,9,11H2,1-3H3,(H3,20,22,23).
What are the key properties of 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine?
9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine has a molecular weight of 457.86 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-6-methoxy-3,6-dihydropurin-2-amine is sourced from PubChem (CID 126549958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).