[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid

C99H141Cl5N25O36P5 — CID 161378251

IUPAC[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid
SMILESCC(C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClN5O7P.C21H31ClN5O8P.C20H29ClN5O7P.C18H27ClN5O7P.C17H25ClN5O7P/c24-23-27-20(26-14-8-4-5-9-14)17-21(28-23)29(12-25-17)22-19(31)18(30)15(36-22)11-35-16(37(32,33)34)10-13-6-2-1-3-7-13;22-21-25-18(24-12-3-1-2-4-12)15-19(26-21)27(10-23-15)20-17(29)16(28)13(35-20)8-34-14(36(30,31)32)9-33-7-11-5-6-11;21-20-24-17(23-11-3-1-2-4-11)14-18(25-20)26(9-22-14)19-16(28)15(27)12(33-19)8-32-13(34(29,30)31)7-10-5-6-10;1-18(2,32(27,28)29)30-7-10-12(25)13(26)16(31-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24;1-8(31(26,27)28)29-6-10-12(24)13(25)16(30-10)23-7-19-11-14(20-9-4-2-3-5-9)21-17(18)22-15(11)23/h1-3,6-7,12,14-16,18-19,22,30-31H,4-5,8-11H2,(H,26,27,28)(H2,32,33,34);10-14,16-17,20,28-29H,1-9H2,(H,24,25,26)(H2,30,31,32);9-13,15-16,19,27-28H,1-8H2,(H,23,24,25)(H2,29,30,31);8-10,12-13,16,25-26H,3-7H2,1-2H3,(H,21,22,23)(H2,27,28,29);7-10,12-13,16,24-25H,2-6H2,1H3,(H,20,21,22)(H2,26,27,28)/t15-,16?,18-,19-,22-;13-,14?,16-,17-,20-;12-,13?,15-,16-,19-;10-,12-,13-,16-;8?,10-,12-,13-,16-/m11111/s1
InChIKeyVRJDEIIUULYDNP-SPUZMHJFSA-N
MW2589.49 g/mol
LogP7.77
Rot. Bonds43

About [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid

[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid (PubChem CID 161378251) has the molecular formula C99H141Cl5N25O36P5 and a molecular weight of 2589.49 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid
PubChem CID161378251
Molecular FormulaC99H141Cl5N25O36P5
Molecular Weight2589.49 g/mol
Exact Mass2585.71
IUPAC Name[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid
SMILESCC(C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClN5O7P.C21H31ClN5O8P.C20H29ClN5O7P.C18H27ClN5O7P.C17H25ClN5O7P/c24-23-27-20(26-14-8-4-5-9-14)17-21(28-23)29(12-25-17)22-19(31)18(30)15(36-22)11-35-16(37(32,33)34)10-13-6-2-1-3-7-13;22-21-25-18(24-12-3-1-2-4-12)15-19(26-21)27(10-23-15)20-17(29)16(28)13(35-20)8-34-14(36(30,31)32)9-33-7-11-5-6-11;21-20-24-17(23-11-3-1-2-4-11)14-18(25-20)26(9-22-14)19-16(28)15(27)12(33-19)8-32-13(34(29,30)31)7-10-5-6-10;1-18(2,32(27,28)29)30-7-10-12(25)13(26)16(31-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24;1-8(31(26,27)28)29-6-10-12(24)13(25)16(30-10)23-7-19-11-14(20-9-4-2-3-5-9)21-17(18)22-15(11)23/h1-3,6-7,12,14-16,18-19,22,30-31H,4-5,8-11H2,(H,26,27,28)(H2,32,33,34);10-14,16-17,20,28-29H,1-9H2,(H,24,25,26)(H2,30,31,32);9-13,15-16,19,27-28H,1-8H2,(H,23,24,25)(H2,29,30,31);8-10,12-13,16,25-26H,3-7H2,1-2H3,(H,21,22,23)(H2,27,28,29);7-10,12-13,16,24-25H,2-6H2,1H3,(H,20,21,22)(H2,26,27,28)/t15-,16?,18-,19-,22-;13-,14?,16-,17-,20-;12-,13?,15-,16-,19-;10-,12-,13-,16-;8?,10-,12-,13-,16-/m11111/s1
InChIKeyVRJDEIIUULYDNP-SPUZMHJFSA-N
XLogP7.77
TPSA869.63 Ų
H-Bond Donors25
H-Bond Acceptors51
Rotatable Bonds43
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002589.49
LogP ≤ 57.77
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid with MolForge

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Related Compounds

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N6-benzyl-A-A-A-ether A
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6-N-benzyladenylyl(2'-5')-6-N-benzyladenylyl(2'-5')-6-N-benzyladenylyl-(2'-5')-6-N-benzyladenosine
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[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10351056
[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10351057
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(2,6-dichloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-ethoxyphosphinic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 157532814
[(3aR,4R,6R,6aR)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1-phenylethyl)purin-6-amine;[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(1-phenylethylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(1-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 157616238
[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
CID 157638348
magnesium;benzene;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-[hydroxy(phenyl)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine-2-carbaldehyde;[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol;(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-[hydroxy(phenyl)methyl]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;bromide
CID 157864529
benzyl-[[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate;(carboxymethylamino)methyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate;carboxymethyl-[[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate;[[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate;[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-(methylaminomethyl)phosphinate
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[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethenylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[6-(benzylamino)-2-ethenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[6-(benzylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;bis(dichlorophosphoryl)methane;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158022265

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?
The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid (CID 161378251) is [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid.
What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?
The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid is CC(C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?
The InChIKey is VRJDEIIUULYDNP-SPUZMHJFSA-N. The full InChI is InChI=1S/C23H29ClN5O7P.C21H31ClN5O8P.C20H29ClN5O7P.C18H27ClN5O7P.C17H25ClN5O7P/c24-23-27-20(26-14-8-4-5-9-14)17-21(28-23)29(12-25-17)22-19(31)18(30)15(36-22)11-35-16(37(32,33)34)10-13-6-2-1-3-7-13;22-21-25-18(24-12-3-1-2-4-12)15-19(26-21)27(10-23-15)20-17(29)16(28)13(35-20)8-34-14(36(30,31)32)9-33-7-11-5-6-11;21-20-24-17(23-11-3-1-2-4-11)14-18(25-20)26(9-22-14)19-16(28)15(27)12(33-19)8-32-13(34(29,30)31)7-10-5-6-10;1-18(2,32(27,28)29)30-7-10-12(25)13(26)16(31-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24;1-8(31(26,27)28)29-6-10-12(24)13(25)16(30-10)23-7-19-11-14(20-9-4-2-3-5-9)21-17(18)22-15(11)23/h1-3,6-7,12,14-16,18-19,22,30-31H,4-5,8-11H2,(H,26,27,28)(H2,32,33,34);10-14,16-17,20,28-29H,1-9H2,(H,24,25,26)(H2,30,31,32);9-13,15-16,19,27-28H,1-8H2,(H,23,24,25)(H2,29,30,31);8-10,12-13,16,25-26H,3-7H2,1-2H3,(H,21,22,23)(H2,27,28,29);7-10,12-13,16,24-25H,2-6H2,1H3,(H,20,21,22)(H2,26,27,28)/t15-,16?,18-,19-,22-;13-,14?,16-,17-,20-;12-,13?,15-,16-,19-;10-,12-,13-,16-;8?,10-,12-,13-,16-/m11111/s1.
What are the key properties of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid has a molecular weight of 2589.49 g/mol, XLogP of 7.77, 43 rotatable bonds, 25 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid is sourced from PubChem (CID 161378251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).