3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid

C87H129F2N17O26P4 — CID 157213931

IUPAC3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCP(=O)(O)O)cc1OC.CCOC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCCC(F)(F)P(=O)(O)O)c(OC)c1.COC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCOCCCCOCCP(=O)(O)O)c(OC)c1.COc1cc(CC(=O)NCCO)ccc1Cc1c(C)nc(N)nc1NCCCP(=O)(O)O
InChIInChI=1S/C24H37N4O8P.C22H33N4O6P.C21H29F2N4O6P.C20H30N5O6P/c1-17-20(16-19-7-6-18(14-21(19)33-2)15-22(29)34-3)23(28-24(25)27-17)26-8-11-35-9-4-5-10-36-12-13-37(30,31)32;1-4-5-9-24-21-18(15(2)25-22(23)26-21)14-17-8-7-16(12-19(17)31-3)13-20(27)32-10-6-11-33(28,29)30;1-4-33-18(28)11-14-6-7-15(17(10-14)32-3)12-16-13(2)26-20(24)27-19(16)25-9-5-8-21(22,23)34(29,30)31;1-13-16(19(25-20(21)24-13)23-6-3-9-32(28,29)30)12-15-5-4-14(10-17(15)31-2)11-18(27)22-7-8-26/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H2,30,31,32)(H3,25,26,27,28);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,28,29,30)(H3,23,24,25,26);6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,29,30,31)(H3,24,25,26,27);4-5,10,26H,3,6-9,11-12H2,1-2H3,(H,22,27)(H2,28,29,30)(H3,21,23,24,25)
InChIKeyASEWLNFCXBFLBD-UHFFFAOYSA-N
MW1990.97 g/mol
LogP8.55
Rot. Bonds54

About 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid

3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid (PubChem CID 157213931) has the molecular formula C87H129F2N17O26P4 and a molecular weight of 1990.97 g/mol. Its IUPAC name is 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid.

Molecular Properties

Compound Name3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid
PubChem CID157213931
Molecular FormulaC87H129F2N17O26P4
Molecular Weight1990.97 g/mol
Exact Mass1989.82
IUPAC Name3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCP(=O)(O)O)cc1OC.CCOC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCCC(F)(F)P(=O)(O)O)c(OC)c1.COC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCOCCCCOCCP(=O)(O)O)c(OC)c1.COc1cc(CC(=O)NCCO)ccc1Cc1c(C)nc(N)nc1NCCCP(=O)(O)O
InChIInChI=1S/C24H37N4O8P.C22H33N4O6P.C21H29F2N4O6P.C20H30N5O6P/c1-17-20(16-19-7-6-18(14-21(19)33-2)15-22(29)34-3)23(28-24(25)27-17)26-8-11-35-9-4-5-10-36-12-13-37(30,31)32;1-4-5-9-24-21-18(15(2)25-22(23)26-21)14-17-8-7-16(12-19(17)31-3)13-20(27)32-10-6-11-33(28,29)30;1-4-33-18(28)11-14-6-7-15(17(10-14)32-3)12-16-13(2)26-20(24)27-19(16)25-9-5-8-21(22,23)34(29,30)31;1-13-16(19(25-20(21)24-13)23-6-3-9-32(28,29)30)12-15-5-4-14(10-17(15)31-2)11-18(27)22-7-8-26/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H2,30,31,32)(H3,25,26,27,28);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,28,29,30)(H3,23,24,25,26);6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,29,30,31)(H3,24,25,26,27);4-5,10,26H,3,6-9,11-12H2,1-2H3,(H,22,27)(H2,28,29,30)(H3,21,23,24,25)
InChIKeyASEWLNFCXBFLBD-UHFFFAOYSA-N
XLogP8.55
TPSA669.05 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds54
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001990.97
LogP ≤ 58.55
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid?
The IUPAC name of 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid (CID 157213931) is 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid.
What is the SMILES notation for 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid?
The canonical SMILES for 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid is CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCP(=O)(O)O)cc1OC.CCOC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCCC(F)(F)P(=O)(O)O)c(OC)c1.COC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCOCCCCOCCP(=O)(O)O)c(OC)c1.COc1cc(CC(=O)NCCO)ccc1Cc1c(C)nc(N)nc1NCCCP(=O)(O)O.
What is the InChIKey of 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid?
The InChIKey is ASEWLNFCXBFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N4O8P.C22H33N4O6P.C21H29F2N4O6P.C20H30N5O6P/c1-17-20(16-19-7-6-18(14-21(19)33-2)15-22(29)34-3)23(28-24(25)27-17)26-8-11-35-9-4-5-10-36-12-13-37(30,31)32;1-4-5-9-24-21-18(15(2)25-22(23)26-21)14-17-8-7-16(12-19(17)31-3)13-20(27)32-10-6-11-33(28,29)30;1-4-33-18(28)11-14-6-7-15(17(10-14)32-3)12-16-13(2)26-20(24)27-19(16)25-9-5-8-21(22,23)34(29,30)31;1-13-16(19(25-20(21)24-13)23-6-3-9-32(28,29)30)12-15-5-4-14(10-17(15)31-2)11-18(27)22-7-8-26/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H2,30,31,32)(H3,25,26,27,28);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,28,29,30)(H3,23,24,25,26);6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,29,30,31)(H3,24,25,26,27);4-5,10,26H,3,6-9,11-12H2,1-2H3,(H,22,27)(H2,28,29,30)(H3,21,23,24,25).
What are the key properties of 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid?
3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid has a molecular weight of 1990.97 g/mol, XLogP of 8.55, 54 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid is sourced from PubChem (CID 157213931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).