2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

C19H24N5O5P — CID 137146577

IUPAC2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
SMILESCC(C)(C)C1OP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)Oc2ccccc21
InChIInChI=1S/C19H24N5O5P/c1-19(2,3)15-12-6-4-5-7-13(12)28-30(26,29-15)11-27-9-8-24-10-21-14-16(24)22-18(20)23-17(14)25/h4-7,10,15H,8-9,11H2,1-3H3,(H3,20,22,23,25)
InChIKeyKYWBPWUJXSDPMG-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.07
Rot. Bonds5

About 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (PubChem CID 137146577) has the molecular formula C19H24N5O5P and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
PubChem CID137146577
Molecular FormulaC19H24N5O5P
Molecular Weight433.41 g/mol
Exact Mass433.15
IUPAC Name2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
SMILESCC(C)(C)C1OP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)Oc2ccccc21
InChIInChI=1S/C19H24N5O5P/c1-19(2,3)15-12-6-4-5-7-13(12)28-30(26,29-15)11-27-9-8-24-10-21-14-16(24)22-18(20)23-17(14)25/h4-7,10,15H,8-9,11H2,1-3H3,(H3,20,22,23,25)
InChIKeyKYWBPWUJXSDPMG-UHFFFAOYSA-N
XLogP3.07
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 136953819
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 160877493
2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 160961566
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (CID 137146577) is 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is CC(C)(C)C1OP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)Oc2ccccc21.
What is the InChIKey of 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The InChIKey is KYWBPWUJXSDPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5O5P/c1-19(2,3)15-12-6-4-5-7-13(12)28-30(26,29-15)11-27-9-8-24-10-21-14-16(24)22-18(20)23-17(14)25/h4-7,10,15H,8-9,11H2,1-3H3,(H3,20,22,23,25).
What are the key properties of 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one has a molecular weight of 433.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137146577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).