(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid

C42H66N18O9 — CID 12001106

IUPAC(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCC(Nc6nc(NCCCCN7CCCC7)nc7nc[nH]c67)CC5)nc(NCCCCN5CCCC5)nc43)[C@H](O)[C@@H]2O)n1.O=CO.O=CO.O=CO
InChIInChI=1S/C39H60N18O3.3CH2O2/c1-2-57-52-35(51-53-57)31-29(58)30(59)37(60-31)56-24-44-28-34(49-39(50-36(28)56)41-16-4-6-18-55-21-9-10-22-55)46-26-13-11-25(12-14-26)45-33-27-32(43-23-42-27)47-38(48-33)40-15-3-5-17-54-19-7-8-20-54;3*2-1-3/h23-26,29-31,37,58-59H,2-22H2,1H3,(H2,41,46,49,50)(H3,40,42,43,45,47,48);3*1H,(H,2,3)/t25?,26?,29-,30+,31-,37+;;;/m0.../s1
InChIKeyYJONUDOXLVRRKY-SLUOYNNZSA-N
MW967.11 g/mol
LogP2.00
Rot. Bonds19

About (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid

(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid (PubChem CID 12001106) has the molecular formula C42H66N18O9 and a molecular weight of 967.11 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid
PubChem CID12001106
Molecular FormulaC42H66N18O9
Molecular Weight967.11 g/mol
Exact Mass966.53
IUPAC Name(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCC(Nc6nc(NCCCCN7CCCC7)nc7nc[nH]c67)CC5)nc(NCCCCN5CCCC5)nc43)[C@H](O)[C@@H]2O)n1.O=CO.O=CO.O=CO
InChIInChI=1S/C39H60N18O3.3CH2O2/c1-2-57-52-35(51-53-57)31-29(58)30(59)37(60-31)56-24-44-28-34(49-39(50-36(28)56)41-16-4-6-18-55-21-9-10-22-55)46-26-13-11-25(12-14-26)45-33-27-32(43-23-42-27)47-38(48-33)40-15-3-5-17-54-19-7-8-20-54;3*2-1-3/h23-26,29-31,37,58-59H,2-22H2,1H3,(H2,41,46,49,50)(H3,40,42,43,45,47,48);3*1H,(H,2,3)/t25?,26?,29-,30+,31-,37+;;;/m0.../s1
InChIKeyYJONUDOXLVRRKY-SLUOYNNZSA-N
XLogP2.00
TPSA357.85 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.11
LogP ≤ 52.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol
CID 70097030
2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 59343096
[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
CID 91458708
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 56615892
(2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 22956055
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid
CID 70026027
(2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 69306608
[(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
CID 91213737
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70027283
acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70027668
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70098969
(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;dihydrochloride
CID 70025540

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid?
The IUPAC name of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid (CID 12001106) is (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid?
The canonical SMILES for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCC(Nc6nc(NCCCCN7CCCC7)nc7nc[nH]c67)CC5)nc(NCCCCN5CCCC5)nc43)[C@H](O)[C@@H]2O)n1.O=CO.O=CO.O=CO.
What is the InChIKey of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid?
The InChIKey is YJONUDOXLVRRKY-SLUOYNNZSA-N. The full InChI is InChI=1S/C39H60N18O3.3CH2O2/c1-2-57-52-35(51-53-57)31-29(58)30(59)37(60-31)56-24-44-28-34(49-39(50-36(28)56)41-16-4-6-18-55-21-9-10-22-55)46-26-13-11-25(12-14-26)45-33-27-32(43-23-42-27)47-38(48-33)40-15-3-5-17-54-19-7-8-20-54;3*2-1-3/h23-26,29-31,37,58-59H,2-22H2,1H3,(H2,41,46,49,50)(H3,40,42,43,45,47,48);3*1H,(H,2,3)/t25?,26?,29-,30+,31-,37+;;;/m0.../s1.
What are the key properties of (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid?
(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid has a molecular weight of 967.11 g/mol, XLogP of 2.00, 19 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-(4-pyrrolidin-1-ylbutylamino)-6-[[4-[[2-(4-pyrrolidin-1-ylbutylamino)-7H-purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]oxolane-3,4-diol;formic acid is sourced from PubChem (CID 12001106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).