2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine

C45H55N16O13P3 — CID 161200030

IUPAC2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine
SMILESCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.COP(=O)(COCCn1cnc2c(N)nc(N)nc21)Oc1ccccc1.COP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C15H19N6O4P.C15H18N5O5P.C15H18N5O4P/c1-23-26(22,25-11-5-3-2-4-6-11)10-24-8-7-21-9-18-12-13(16)19-15(17)20-14(12)21;1-23-26(22,25-11-5-3-2-4-6-11)10-24-8-7-20-9-17-12-13(20)18-15(16)19-14(12)21;1-22-25(21,24-12-5-3-2-4-6-12)11-23-8-7-20-10-19-13-14(16)17-9-18-15(13)20/h2-6,9H,7-8,10H2,1H3,(H4,16,17,19,20);2-6,9H,7-8,10H2,1H3,(H3,16,18,19,21);2-6,9-10H,7-8,11H2,1H3,(H2,16,17,18)
InChIKeyUUVVHOBISXBCGT-UHFFFAOYSA-N
MW1120.96 g/mol
LogP5.78
Rot. Bonds24

About 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine

2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine (PubChem CID 161200030) has the molecular formula C45H55N16O13P3 and a molecular weight of 1120.96 g/mol. Its IUPAC name is 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine
PubChem CID161200030
Molecular FormulaC45H55N16O13P3
Molecular Weight1120.96 g/mol
Exact Mass1120.33
IUPAC Name2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine
SMILESCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.COP(=O)(COCCn1cnc2c(N)nc(N)nc21)Oc1ccccc1.COP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C15H19N6O4P.C15H18N5O5P.C15H18N5O4P/c1-23-26(22,25-11-5-3-2-4-6-11)10-24-8-7-21-9-18-12-13(16)19-15(17)20-14(12)21;1-23-26(22,25-11-5-3-2-4-6-11)10-24-8-7-20-9-17-12-13(20)18-15(16)19-14(12)21;1-22-25(21,24-12-5-3-2-4-6-12)11-23-8-7-20-10-19-13-14(16)17-9-18-15(13)20/h2-6,9H,7-8,10H2,1H3,(H4,16,17,19,20);2-6,9H,7-8,10H2,1H3,(H3,16,18,19,21);2-6,9-10H,7-8,11H2,1H3,(H2,16,17,18)
InChIKeyUUVVHOBISXBCGT-UHFFFAOYSA-N
XLogP5.78
TPSA389.13 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.96
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine with MolForge

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Related Compounds

9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953538
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640911
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine?
The IUPAC name of 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine (CID 161200030) is 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine.
What is the SMILES notation for 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine?
The canonical SMILES for 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine is COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.COP(=O)(COCCn1cnc2c(N)nc(N)nc21)Oc1ccccc1.COP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine?
The InChIKey is UUVVHOBISXBCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N6O4P.C15H18N5O5P.C15H18N5O4P/c1-23-26(22,25-11-5-3-2-4-6-11)10-24-8-7-21-9-18-12-13(16)19-15(17)20-14(12)21;1-23-26(22,25-11-5-3-2-4-6-11)10-24-8-7-20-9-17-12-13(20)18-15(16)19-14(12)21;1-22-25(21,24-12-5-3-2-4-6-12)11-23-8-7-20-10-19-13-14(16)17-9-18-15(13)20/h2-6,9H,7-8,10H2,1H3,(H4,16,17,19,20);2-6,9H,7-8,10H2,1H3,(H3,16,18,19,21);2-6,9-10H,7-8,11H2,1H3,(H2,16,17,18).
What are the key properties of 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine?
2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine has a molecular weight of 1120.96 g/mol, XLogP of 5.78, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine is sourced from PubChem (CID 161200030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).