[3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine

C124H196Cl4N54O42P10 — CID 162145196

IUPAC[3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine
SMILESC=C(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C=C(COCP(=O)(O)O)Cn1cnc2c(Cl)nc(N)nc21.C=C(COCP(=O)(O)O)Cn1cnc2c(N)nc(N)nc21.C=C(COCP(=O)(OC(C)C)OC(C)C)Cn1cnc2c(Cl)nc(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(Cl)nc(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(N)nc(N)nc21.CC(C)OP(=O)(COCC(C)(C)Cn1cnc2c(Cl)nc(N)nc21)OC(C)C.CC(C)OP(=O)(COCC1(Cn2cnc3c(N)nc(N)nc32)CC1)OC(C)C.Nc1nc(N)c2ncn(CC3(COCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C17H29ClN5O4P.C17H29N6O4P.C16H25ClN5O4P.C11H17ClN5O4P.C11H17N6O4P.C11H19N6O4P.C11H18N5O5P.C10H13ClN5O4P.C10H15N6O4P.C10H14N5O5P/c1-11(2)26-28(24,27-12(3)4)10-25-8-17(5,6)7-23-9-20-13-14(18)21-16(19)22-15(13)23;1-11(2)26-28(24,27-12(3)4)10-25-8-17(5-6-17)7-23-9-20-13-14(18)21-16(19)22-15(13)23;1-10(2)25-27(23,26-11(3)4)9-24-7-12(5)6-22-8-19-13-14(17)20-16(18)21-15(13)22;1-11(2,4-21-6-22(18,19)20)3-17-5-14-7-8(12)15-10(13)16-9(7)17;12-8-7-9(16-10(13)15-8)17(5-14-7)3-11(1-2-11)4-21-6-22(18,19)20;1-11(2,4-21-6-22(18,19)20)3-17-5-14-7-8(12)15-10(13)16-9(7)17;1-11(2,4-21-6-22(18,19)20)3-16-5-13-7-8(16)14-10(12)15-9(7)17;2*1-6(3-20-5-21(17,18)19)2-16-4-13-7-8(11)14-10(12)15-9(7)16;1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h9,11-12H,7-8,10H2,1-6H3,(H2,19,21,22);9,11-12H,5-8,10H2,1-4H3,(H4,18,19,21,22);8,10-11H,5-7,9H2,1-4H3,(H2,18,20,21);5H,3-4,6H2,1-2H3,(H2,13,15,16)(H2,18,19,20);5H,1-4,6H2,(H2,18,19,20)(H4,12,13,15,16);5H,3-4,6H2,1-2H3,(H2,18,19,20)(H4,12,13,15,16);5H,3-4,6H2,1-2H3,(H2,18,19,20)(H3,12,14,15,17);4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19);4H,1-3,5H2,(H2,17,18,19)(H4,11,12,14,15);4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyZKLPKTLDNLCODE-UHFFFAOYSA-N
MW3566.82 g/mol
LogP11.62
Rot. Bonds72

About [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine

[3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine (PubChem CID 162145196) has the molecular formula C124H196Cl4N54O42P10 and a molecular weight of 3566.82 g/mol. Its IUPAC name is [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name[3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine
PubChem CID162145196
Molecular FormulaC124H196Cl4N54O42P10
Molecular Weight3566.82 g/mol
Exact Mass3563.10
IUPAC Name[3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine
SMILESC=C(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C=C(COCP(=O)(O)O)Cn1cnc2c(Cl)nc(N)nc21.C=C(COCP(=O)(O)O)Cn1cnc2c(N)nc(N)nc21.C=C(COCP(=O)(OC(C)C)OC(C)C)Cn1cnc2c(Cl)nc(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(Cl)nc(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(N)nc(N)nc21.CC(C)OP(=O)(COCC(C)(C)Cn1cnc2c(Cl)nc(N)nc21)OC(C)C.CC(C)OP(=O)(COCC1(Cn2cnc3c(N)nc(N)nc32)CC1)OC(C)C.Nc1nc(N)c2ncn(CC3(COCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C17H29ClN5O4P.C17H29N6O4P.C16H25ClN5O4P.C11H17ClN5O4P.C11H17N6O4P.C11H19N6O4P.C11H18N5O5P.C10H13ClN5O4P.C10H15N6O4P.C10H14N5O5P/c1-11(2)26-28(24,27-12(3)4)10-25-8-17(5,6)7-23-9-20-13-14(18)21-16(19)22-15(13)23;1-11(2)26-28(24,27-12(3)4)10-25-8-17(5-6-17)7-23-9-20-13-14(18)21-16(19)22-15(13)23;1-10(2)25-27(23,26-11(3)4)9-24-7-12(5)6-22-8-19-13-14(17)20-16(18)21-15(13)22;1-11(2,4-21-6-22(18,19)20)3-17-5-14-7-8(12)15-10(13)16-9(7)17;12-8-7-9(16-10(13)15-8)17(5-14-7)3-11(1-2-11)4-21-6-22(18,19)20;1-11(2,4-21-6-22(18,19)20)3-17-5-14-7-8(12)15-10(13)16-9(7)17;1-11(2,4-21-6-22(18,19)20)3-16-5-13-7-8(16)14-10(12)15-9(7)17;2*1-6(3-20-5-21(17,18)19)2-16-4-13-7-8(11)14-10(12)15-9(7)16;1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h9,11-12H,7-8,10H2,1-6H3,(H2,19,21,22);9,11-12H,5-8,10H2,1-4H3,(H4,18,19,21,22);8,10-11H,5-7,9H2,1-4H3,(H2,18,20,21);5H,3-4,6H2,1-2H3,(H2,13,15,16)(H2,18,19,20);5H,1-4,6H2,(H2,18,19,20)(H4,12,13,15,16);5H,3-4,6H2,1-2H3,(H2,18,19,20)(H4,12,13,15,16);5H,3-4,6H2,1-2H3,(H2,18,19,20)(H3,12,14,15,17);4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19);4H,1-3,5H2,(H2,17,18,19)(H4,11,12,14,15);4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyZKLPKTLDNLCODE-UHFFFAOYSA-N
XLogP11.62
TPSA1441.82 Ų
H-Bond Donors30
H-Bond Acceptors80
Rotatable Bonds72
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003566.82
LogP ≤ 511.62
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1080

Computed Properties (RDKit)

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

Analyze [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
CID 87586817
2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
CID 160660124
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
CID 135484438
[(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
CID 158238317
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
azanium;[(2S,4S,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-fluorooxolan-2-yl]-hydroxyphosphinate;6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-fluorooxolan-2-yl]methyl]purin-2-amine
CID 161078883
[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10302460
[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635839
(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
CID 173340491
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine?
The IUPAC name of [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine (CID 162145196) is [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine.
What is the SMILES notation for [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine?
The canonical SMILES for [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine is C=C(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C=C(COCP(=O)(O)O)Cn1cnc2c(Cl)nc(N)nc21.C=C(COCP(=O)(O)O)Cn1cnc2c(N)nc(N)nc21.C=C(COCP(=O)(OC(C)C)OC(C)C)Cn1cnc2c(Cl)nc(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(Cl)nc(N)nc21.CC(C)(COCP(=O)(O)O)Cn1cnc2c(N)nc(N)nc21.CC(C)OP(=O)(COCC(C)(C)Cn1cnc2c(Cl)nc(N)nc21)OC(C)C.CC(C)OP(=O)(COCC1(Cn2cnc3c(N)nc(N)nc32)CC1)OC(C)C.Nc1nc(N)c2ncn(CC3(COCP(=O)(O)O)CC3)c2n1.
What is the InChIKey of [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine?
The InChIKey is ZKLPKTLDNLCODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN5O4P.C17H29N6O4P.C16H25ClN5O4P.C11H17ClN5O4P.C11H17N6O4P.C11H19N6O4P.C11H18N5O5P.C10H13ClN5O4P.C10H15N6O4P.C10H14N5O5P/c1-11(2)26-28(24,27-12(3)4)10-25-8-17(5,6)7-23-9-20-13-14(18)21-16(19)22-15(13)23;1-11(2)26-28(24,27-12(3)4)10-25-8-17(5-6-17)7-23-9-20-13-14(18)21-16(19)22-15(13)23;1-10(2)25-27(23,26-11(3)4)9-24-7-12(5)6-22-8-19-13-14(17)20-16(18)21-15(13)22;1-11(2,4-21-6-22(18,19)20)3-17-5-14-7-8(12)15-10(13)16-9(7)17;12-8-7-9(16-10(13)15-8)17(5-14-7)3-11(1-2-11)4-21-6-22(18,19)20;1-11(2,4-21-6-22(18,19)20)3-17-5-14-7-8(12)15-10(13)16-9(7)17;1-11(2,4-21-6-22(18,19)20)3-16-5-13-7-8(16)14-10(12)15-9(7)17;2*1-6(3-20-5-21(17,18)19)2-16-4-13-7-8(11)14-10(12)15-9(7)16;1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h9,11-12H,7-8,10H2,1-6H3,(H2,19,21,22);9,11-12H,5-8,10H2,1-4H3,(H4,18,19,21,22);8,10-11H,5-7,9H2,1-4H3,(H2,18,20,21);5H,3-4,6H2,1-2H3,(H2,13,15,16)(H2,18,19,20);5H,1-4,6H2,(H2,18,19,20)(H4,12,13,15,16);5H,3-4,6H2,1-2H3,(H2,18,19,20)(H4,12,13,15,16);5H,3-4,6H2,1-2H3,(H2,18,19,20)(H3,12,14,15,17);4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19);4H,1-3,5H2,(H2,17,18,19)(H4,11,12,14,15);4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16).
What are the key properties of [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine?
[3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine has a molecular weight of 3566.82 g/mol, XLogP of 11.62, 72 rotatable bonds, 30 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-chloropurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-chloropurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;6-chloro-9-[3-[di(propan-2-yloxy)phosphorylmethoxy]-2,2-dimethylpropyl]purin-2-amine;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxymethyl]prop-2-enyl]purin-2-amine;[3-(2,6-diaminopurin-9-yl)-2,2-dimethylpropoxy]methylphosphonic acid;[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid;2-[(2,6-diaminopurin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;9-[[1-[di(propan-2-yloxy)phosphorylmethoxymethyl]cyclopropyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 162145196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).