S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate

C50H92N7O27P5S — CID 102015306

IUPACS-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C50H92N7O27P5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(59)90-29-28-52-37(58)26-27-53-47(64)44(63)50(2,3)32-78-88(72,73)83-86(68,69)77-31-36-41(61)43(48(79-36)57-34-56-39-45(51)54-33-55-46(39)57)81-49-42(62)40(60)35(80-49)30-76-87(70,71)84-89(74,75)82-85(65,66)67/h33-36,40-44,48-49,60-63H,4-32H2,1-3H3,(H,52,58)(H,53,64)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H2,51,54,55)(H2,65,66,67)/t35-,36-,40-,41-,42-,43-,44+,48-,49-/m1/s1
InChIKeyZQVVCCGKXZFAPC-HYEAHUEESA-N
MW1410.25 g/mol
LogP5.96
Rot. Bonds48

About S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate

S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate (PubChem CID 102015306) has the molecular formula C50H92N7O27P5S and a molecular weight of 1410.25 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate
PubChem CID102015306
Molecular FormulaC50H92N7O27P5S
Molecular Weight1410.25 g/mol
Exact Mass1409.44
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C50H92N7O27P5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(59)90-29-28-52-37(58)26-27-53-47(64)44(63)50(2,3)32-78-88(72,73)83-86(68,69)77-31-36-41(61)43(48(79-36)57-34-56-39-45(51)54-33-55-46(39)57)81-49-42(62)40(60)35(80-49)30-76-87(70,71)84-89(74,75)82-85(65,66)67/h33-36,40-44,48-49,60-63H,4-32H2,1-3H3,(H,52,58)(H,53,64)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H2,51,54,55)(H2,65,66,67)/t35-,36-,40-,41-,42-,43-,44+,48-,49-/m1/s1
InChIKeyZQVVCCGKXZFAPC-HYEAHUEESA-N
XLogP5.96
TPSA515.61 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001410.25
LogP ≤ 55.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate with MolForge

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Related Compounds

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] pentadecanethioate
CID 74000476
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] nonacosanethioate
CID 155489525
S-[2-[3-[[4-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] docosanethioate
CID 53481549
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] icosanethioate
CID 3596941
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] decanethioate
CID 4523962
CID 175691754
CID 175691754
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate
CID 46907903
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 12,12,13,13-tetradeuteriotetracosanethioate
CID 164516983
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] pentanethioate
CID 159766297
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-hydroxydodecanethioate
CID 91819850
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-methyldocosanethioate
CID 157008857
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-icos-11-enethioate
CID 24892790

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate?
The IUPAC name of S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate (CID 102015306) is S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate.
What is the SMILES notation for S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate?
The canonical SMILES for S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate?
The InChIKey is ZQVVCCGKXZFAPC-HYEAHUEESA-N. The full InChI is InChI=1S/C50H92N7O27P5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(59)90-29-28-52-37(58)26-27-53-47(64)44(63)50(2,3)32-78-88(72,73)83-86(68,69)77-31-36-41(61)43(48(79-36)57-34-56-39-45(51)54-33-55-46(39)57)81-49-42(62)40(60)35(80-49)30-76-87(70,71)84-89(74,75)82-85(65,66)67/h33-36,40-44,48-49,60-63H,4-32H2,1-3H3,(H,52,58)(H,53,64)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H2,51,54,55)(H2,65,66,67)/t35-,36-,40-,41-,42-,43-,44+,48-,49-/m1/s1.
What are the key properties of S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate?
S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate has a molecular weight of 1410.25 g/mol, XLogP of 5.96, 48 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate is sourced from PubChem (CID 102015306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).