2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)

C93H104N20O25P4 — CID 157170142

IUPAC2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H28N5O7P.2C24H26N5O6P.C20H24N5O6P/c1-17-8-9-19(12-21(17)34-2)20(31)14-37-38(33,36-13-18-6-4-3-5-7-18)16-35-11-10-30-15-27-22-23(30)28-25(26)29-24(22)32;2*1-17-7-9-19(10-8-17)20(30)14-35-36(32,34-13-18-5-3-2-4-6-18)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31;21-20-23-18-17(19(27)24-20)22-12-25(18)8-9-29-13-32(28,31-11-16(26)15-6-7-15)30-10-14-4-2-1-3-5-14/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H3,26,28,29,32);2*2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31);1-5,12,15H,6-11,13H2,(H3,21,23,24,27)
InChIKeyANJFHVLXGBFTEQ-UHFFFAOYSA-N
MW2025.87 g/mol
LogP11.97
Rot. Bonds49

About 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)

2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one) (PubChem CID 157170142) has the molecular formula C93H104N20O25P4 and a molecular weight of 2025.87 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one).

Molecular Properties

Compound Name2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)
PubChem CID157170142
Molecular FormulaC93H104N20O25P4
Molecular Weight2025.87 g/mol
Exact Mass2024.64
IUPAC Name2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H28N5O7P.2C24H26N5O6P.C20H24N5O6P/c1-17-8-9-19(12-21(17)34-2)20(31)14-37-38(33,36-13-18-6-4-3-5-7-18)16-35-11-10-30-15-27-22-23(30)28-25(26)29-24(22)32;2*1-17-7-9-19(10-8-17)20(30)14-35-36(32,34-13-18-5-3-2-4-6-18)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31;21-20-23-18-17(19(27)24-20)22-12-25(18)8-9-29-13-32(28,31-11-16(26)15-6-7-15)30-10-14-4-2-1-3-5-14/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H3,26,28,29,32);2*2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31);1-5,12,15H,6-11,13H2,(H3,21,23,24,27)
InChIKeyANJFHVLXGBFTEQ-UHFFFAOYSA-N
XLogP11.97
TPSA614.91 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds49
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002025.87
LogP ≤ 511.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

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-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one) with MolForge

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Related Compounds

2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953550
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953577
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953854
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953881
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953588
2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953852
2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953885
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
CID 157065786
CID 157097135
CID 157097135
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
CID 157111970
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
CID 157123732

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)?
The IUPAC name of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one) (CID 157170142) is 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one).
What is the SMILES notation for 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)?
The canonical SMILES for 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one) is COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)?
The InChIKey is ANJFHVLXGBFTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O7P.2C24H26N5O6P.C20H24N5O6P/c1-17-8-9-19(12-21(17)34-2)20(31)14-37-38(33,36-13-18-6-4-3-5-7-18)16-35-11-10-30-15-27-22-23(30)28-25(26)29-24(22)32;2*1-17-7-9-19(10-8-17)20(30)14-35-36(32,34-13-18-5-3-2-4-6-18)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31;21-20-23-18-17(19(27)24-20)22-12-25(18)8-9-29-13-32(28,31-11-16(26)15-6-7-15)30-10-14-4-2-1-3-5-14/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H3,26,28,29,32);2*2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31);1-5,12,15H,6-11,13H2,(H3,21,23,24,27).
What are the key properties of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one)?
2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one) has a molecular weight of 2025.87 g/mol, XLogP of 11.97, 49 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one) is sourced from PubChem (CID 157170142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).