2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one

C18H21ClN5O6P — CID 136953820

IUPAC2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1Cl
InChIInChI=1S/C18H21ClN5O6P/c1-27-14-3-2-11(8-12(14)19)13-4-6-29-31(26,30-13)10-28-7-5-24-9-21-15-16(24)22-18(20)23-17(15)25/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,22,23,25)
InChIKeyGJPUGSMLGUHIAB-UHFFFAOYSA-N
MW469.82 g/mol
LogP2.71
Rot. Bonds7

About 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953820) has the molecular formula C18H21ClN5O6P and a molecular weight of 469.82 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953820
Molecular FormulaC18H21ClN5O6P
Molecular Weight469.82 g/mol
Exact Mass469.09
IUPAC Name2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1Cl
InChIInChI=1S/C18H21ClN5O6P/c1-27-14-3-2-11(8-12(14)19)13-4-6-29-31(26,30-13)10-28-7-5-24-9-21-15-16(24)22-18(20)23-17(15)25/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,22,23,25)
InChIKeyGJPUGSMLGUHIAB-UHFFFAOYSA-N
XLogP2.71
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.82
LogP ≤ 52.71
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 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one (CID 136953820) is 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1Cl.
What is the InChIKey of 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is GJPUGSMLGUHIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN5O6P/c1-27-14-3-2-11(8-12(14)19)13-4-6-29-31(26,30-13)10-28-7-5-24-9-21-15-16(24)22-18(20)23-17(15)25/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,22,23,25).
What are the key properties of 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 469.82 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[4-(3-chloro-4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).