2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid

C125H206N25O29P5 — CID 159283507

IUPAC2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.COCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C36H60N5O7P.C35H58N5O6P.C28H52N5O6P.C17H22N5O6P.C9H14N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-41-29-38-33-34(41)39-36(37)40-35(33)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21-22-39-40(35,36)24-38-20-18-33-23-30-25-26(33)31-28(29)32-27(25)34;1-25-9-10-27-29(24,28-13-5-3-2-4-6-13)12-26-8-7-22-11-19-14-15(22)20-17(18)21-16(14)23;1-19(16,17)5-18-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H3,37,39,40,42);17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41);23H,2-22,24H2,1H3,(H,35,36)(H3,29,31,32,34);2-6,11H,7-10,12H2,1H3,(H3,18,20,21,23);4H,2-3,5H2,1H3,(H,16,17)(H3,10,12,13,15)
InChIKeyKZFHTMHERHJAFW-UHFFFAOYSA-N
MW2678.04 g/mol
LogP23.47
Rot. Bonds101

About 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid

2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid (PubChem CID 159283507) has the molecular formula C125H206N25O29P5 and a molecular weight of 2678.04 g/mol. Its IUPAC name is 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid
PubChem CID159283507
Molecular FormulaC125H206N25O29P5
Molecular Weight2678.04 g/mol
Exact Mass2676.41
IUPAC Name2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.COCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C36H60N5O7P.C35H58N5O6P.C28H52N5O6P.C17H22N5O6P.C9H14N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-41-29-38-33-34(41)39-36(37)40-35(33)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21-22-39-40(35,36)24-38-20-18-33-23-30-25-26(33)31-28(29)32-27(25)34;1-25-9-10-27-29(24,28-13-5-3-2-4-6-13)12-26-8-7-22-11-19-14-15(22)20-17(18)21-16(14)23;1-19(16,17)5-18-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H3,37,39,40,42);17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41);23H,2-22,24H2,1H3,(H,35,36)(H3,29,31,32,34);2-6,11H,7-10,12H2,1H3,(H3,18,20,21,23);4H,2-3,5H2,1H3,(H,16,17)(H3,10,12,13,15)
InChIKeyKZFHTMHERHJAFW-UHFFFAOYSA-N
XLogP23.47
TPSA741.67 Ų
H-Bond Donors13
H-Bond Acceptors46
Rotatable Bonds101
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002678.04
LogP ≤ 523.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid with MolForge

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Related Compounds

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-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
CID 137248151
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 59801651
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640911
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953830
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163798476
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
The IUPAC name of 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid (CID 159283507) is 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid.
What is the SMILES notation for 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
The canonical SMILES for 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.COCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
The InChIKey is KZFHTMHERHJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N5O7P.C35H58N5O6P.C28H52N5O6P.C17H22N5O6P.C9H14N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-41-29-38-33-34(41)39-36(37)40-35(33)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21-22-39-40(35,36)24-38-20-18-33-23-30-25-26(33)31-28(29)32-27(25)34;1-25-9-10-27-29(24,28-13-5-3-2-4-6-13)12-26-8-7-22-11-19-14-15(22)20-17(18)21-16(14)23;1-19(16,17)5-18-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H3,37,39,40,42);17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41);23H,2-22,24H2,1H3,(H,35,36)(H3,29,31,32,34);2-6,11H,7-10,12H2,1H3,(H3,18,20,21,23);4H,2-3,5H2,1H3,(H,16,17)(H3,10,12,13,15).
What are the key properties of 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid has a molecular weight of 2678.04 g/mol, XLogP of 23.47, 101 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid is sourced from PubChem (CID 159283507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).