2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride

C102H151Cl3N36O31P6 — CID 158636789

About 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride

2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride (PubChem CID 158636789) has the molecular formula C102H151Cl3N36O31P6 and a molecular weight of 2669.75 g/mol. Its IUPAC name is 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride.

Molecular Properties

• Compound Name: 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride
• PubChem CID: 158636789
• Molecular Formula: C102H151Cl3N36O31P6
• Molecular Weight: 2669.75 g/mol
• Exact Mass: 2666.88
• IUPAC Name: 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride
• SMILES: CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCc3ccccc3)nc(N)nc21)Oc1ccccc1.CC(C)N.CC(C)N.CCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCCCC.Cl.Cl.Nc1nc(Cl)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc(OCc2ccccc2)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1
• InChI: InChI=1S/C25H29N6O5P.C22H38N7O7P.C18H23N6O5P.C15H18N5O5P.C8H11ClN5O4P.C8H12N5O5P.2C3H9N.2ClH/c1-18(19(2)32)30-37(33,36-21-11-7-4-8-12-21)17-34-14-13-31-16-27-22-23(31)28-25(26)29-24(22)35-15-20-9-5-3-6-10-20;1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-12(13(2)25)23-30(27,29-14-6-4-3-5-7-14)11-28-9-8-24-10-20-15-16(24)21-18(19)22-17(15)26;16-15-18-13-12(14(19-15)25-8-11-4-2-1-3-5-11)17-9-20(13)6-7-24-10-26(21,22)23;9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17;9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17;2*1-3(2)4;;/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,33)(H2,26,28,29);13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)(H3,19,21,22,26);1-5,9H,6-8,10H2,(H2,16,18,19)(H2,21,22,23);3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17);3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);2*3H,4H2,1-2H3;2*1H/t18-,37?;15-,16-;12-,30?;;;;;;;/m000......./s1
• InChIKey: BJULYENJMXZHDN-VYLUUKNYSA-N
• XLogP: 8.58
• TPSA: 980.63 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 54
• Rotatable Bonds: 58
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2669.75
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride?

The IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride (CID 158636789) is 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride.

What is the SMILES notation for 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride?

The canonical SMILES for 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride is CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCc3ccccc3)nc(N)nc21)Oc1ccccc1.CC(C)N.CC(C)N.CCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCCCC.Cl.Cl.Nc1nc(Cl)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc(OCc2ccccc2)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1.

What is the InChIKey of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride?

The InChIKey is BJULYENJMXZHDN-VYLUUKNYSA-N. The full InChI is InChI=1S/C25H29N6O5P.C22H38N7O7P.C18H23N6O5P.C15H18N5O5P.C8H11ClN5O4P.C8H12N5O5P.2C3H9N.2ClH/c1-18(19(2)32)30-37(33,36-21-11-7-4-8-12-21)17-34-14-13-31-16-27-22-23(31)28-25(26)29-24(22)35-15-20-9-5-3-6-10-20;1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-12(13(2)25)23-30(27,29-14-6-4-3-5-7-14)11-28-9-8-24-10-20-15-16(24)21-18(19)22-17(15)26;16-15-18-13-12(14(19-15)25-8-11-4-2-1-3-5-11)17-9-20(13)6-7-24-10-26(21,22)23;9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17;9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17;2*1-3(2)4;;/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,33)(H2,26,28,29);13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)(H3,19,21,22,26);1-5,9H,6-8,10H2,(H2,16,18,19)(H2,21,22,23);3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17);3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);2*3H,4H2,1-2H3;2*1H/t18-,37?;15-,16-;12-,30?;;;;;;;/m000......./s1.

What are the key properties of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride?

2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride has a molecular weight of 2669.75 g/mol, XLogP of 8.58, 58 rotatable bonds, 21 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;bis(propan-2-amine);dihydrochloride is sourced from PubChem (CID 158636789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).