2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one

C16H18N5O6P — CID 135531254

IUPAC2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one
SMILESCc1cccc2c1OP(=O)(OCCOCn1cnc3c(=O)[nH]c(N)nc31)OC2
InChIInChI=1S/C16H18N5O6P/c1-10-3-2-4-11-7-26-28(23,27-13(10)11)25-6-5-24-9-21-8-18-12-14(21)19-16(17)20-15(12)22/h2-4,8H,5-7,9H2,1H3,(H3,17,19,20,22)
InChIKeyRLSFBWFALNGXDK-UHFFFAOYSA-N
MW407.32 g/mol
LogP1.72
Rot. Bonds6

About 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one

2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one (PubChem CID 135531254) has the molecular formula C16H18N5O6P and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one
PubChem CID135531254
Molecular FormulaC16H18N5O6P
Molecular Weight407.32 g/mol
Exact Mass407.10
IUPAC Name2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one
SMILESCc1cccc2c1OP(=O)(OCCOCn1cnc3c(=O)[nH]c(N)nc31)OC2
InChIInChI=1S/C16H18N5O6P/c1-10-3-2-4-11-7-26-28(23,27-13(10)11)25-6-5-24-9-21-8-18-12-14(21)19-16(17)20-15(12)22/h2-4,8H,5-7,9H2,1H3,(H3,17,19,20,22)
InChIKeyRLSFBWFALNGXDK-UHFFFAOYSA-N
XLogP1.72
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 51.72
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'}

Analyze 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

Ode-bn-pmeg
CID 135565845
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
2-amino-9-[4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135599085
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]propanoate
CID 135908419
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 135908423
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 135908425
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]-3-methyl-butanoate
CID 135908426
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]acetate
CID 135908430
9-[5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136079568
benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 137654983
propyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(1-naphthyloxy)phosphoryl]amino]propanoate
CID 135908404
methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(1-naphthyloxy)phosphoryl]amino]propanoate
CID 135908405

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one (CID 135531254) is 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one is Cc1cccc2c1OP(=O)(OCCOCn1cnc3c(=O)[nH]c(N)nc31)OC2.
What is the InChIKey of 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one?
The InChIKey is RLSFBWFALNGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N5O6P/c1-10-3-2-4-11-7-26-28(23,27-13(10)11)25-6-5-24-9-21-8-18-12-14(21)19-16(17)20-15(12)22/h2-4,8H,5-7,9H2,1H3,(H3,17,19,20,22).
What are the key properties of 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one?
2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one has a molecular weight of 407.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135531254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).