4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate

C23H27N7O11S — CID 122194234

IUPAC4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate
SMILESNC(=O)c1csc([C@@H]2O[C@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H27N7O11S/c24-19-13-21(27-6-26-19)30(7-28-13)23-17(36)15(34)10(41-23)4-39-12(32)2-1-11(31)38-3-9-14(33)16(35)18(40-9)22-29-8(5-42-22)20(25)37/h5-7,9-10,14-18,23,33-36H,1-4H2,(H2,25,37)(H2,24,26,27)/t9-,10-,14-,15-,16-,17-,18-,23-/m1/s1
InChIKeyNEWKLKBAIQIKRA-KFGMBTRNSA-N
MW609.57 g/mol
LogP-2.69
Rot. Bonds10

About 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate

4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate (PubChem CID 122194234) has the molecular formula C23H27N7O11S and a molecular weight of 609.57 g/mol. Its IUPAC name is 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate
PubChem CID122194234
Molecular FormulaC23H27N7O11S
Molecular Weight609.57 g/mol
Exact Mass609.15
IUPAC Name4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate
SMILESNC(=O)c1csc([C@@H]2O[C@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H27N7O11S/c24-19-13-21(27-6-26-19)30(7-28-13)23-17(36)15(34)10(41-23)4-39-12(32)2-1-11(31)38-3-9-14(33)16(35)18(40-9)22-29-8(5-42-22)20(25)37/h5-7,9-10,14-18,23,33-36H,1-4H2,(H2,25,37)(H2,24,26,27)/t9-,10-,14-,15-,16-,17-,18-,23-/m1/s1
InChIKeyNEWKLKBAIQIKRA-KFGMBTRNSA-N
XLogP-2.69
TPSA277.58 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 71716568
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
CID 10259194
[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
CID 90663714
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23648222
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S)-5-(6-carbamoyl-2-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 59148228
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate?
The IUPAC name of 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate (CID 122194234) is 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate?
The canonical SMILES for 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate is NC(=O)c1csc([C@@H]2O[C@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate?
The InChIKey is NEWKLKBAIQIKRA-KFGMBTRNSA-N. The full InChI is InChI=1S/C23H27N7O11S/c24-19-13-21(27-6-26-19)30(7-28-13)23-17(36)15(34)10(41-23)4-39-12(32)2-1-11(31)38-3-9-14(33)16(35)18(40-9)22-29-8(5-42-22)20(25)37/h5-7,9-10,14-18,23,33-36H,1-4H2,(H2,25,37)(H2,24,26,27)/t9-,10-,14-,15-,16-,17-,18-,23-/m1/s1.
What are the key properties of 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate?
4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate has a molecular weight of 609.57 g/mol, XLogP of -2.69, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl] butanedioate is sourced from PubChem (CID 122194234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).