[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

C34H51N8O16P3S — CID 57339986

IUPAC[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C34H51N8O16P3S/c1-34(2,29(45)32(46)37-12-11-25(43)36-13-15-62-14-7-3-4-8-21-16-38-23-10-6-5-9-22(21)23)18-55-61(52,53)58-60(50,51)54-17-24-28(57-59(47,48)49)27(44)33(56-24)42-20-41-26-30(35)39-19-40-31(26)42/h5-6,9-10,16,19-20,24,27-29,33,38,44-45H,3-4,7-8,11-15,17-18H2,1-2H3,(H,36,43)(H,37,46)(H,50,51)(H,52,53)(H2,35,39,40)(H2,47,48,49)/t24-,27+,28-,29+,33?/m1/s1
InChIKeyANNVPWIKYIYORM-ZDVFIKKXSA-N
MW952.81 g/mol
LogP2.03
Rot. Bonds25

About [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 57339986) has the molecular formula C34H51N8O16P3S and a molecular weight of 952.81 g/mol. Its IUPAC name is [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID57339986
Molecular FormulaC34H51N8O16P3S
Molecular Weight952.81 g/mol
Exact Mass952.24
IUPAC Name[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C34H51N8O16P3S/c1-34(2,29(45)32(46)37-12-11-25(43)36-13-15-62-14-7-3-4-8-21-16-38-23-10-6-5-9-22(21)23)18-55-61(52,53)58-60(50,51)54-17-24-28(57-59(47,48)49)27(44)33(56-24)42-20-41-26-30(35)39-19-40-31(26)42/h5-6,9-10,16,19-20,24,27-29,33,38,44-45H,3-4,7-8,11-15,17-18H2,1-2H3,(H,36,43)(H,37,46)(H,50,51)(H,52,53)(H2,35,39,40)(H2,47,48,49)/t24-,27+,28-,29+,33?/m1/s1
InChIKeyANNVPWIKYIYORM-ZDVFIKKXSA-N
XLogP2.03
TPSA362.35 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.81
LogP ≤ 52.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate with MolForge

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Related Compounds

benzoyl-CoA
CID 9543169
N-Methylanthraniloyl-CoA
CID 24883420
Phenylacetyl-coa
CID 165620
Cinnamoyl-CoA
CID 6444037
anthraniloyl-CoA
CID 9543032
benzoylacetyl-CoA
CID 9543204
CoA-s-acetyl tryptamine
CID 444837
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] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 15991542
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] 2-(2,3-dimethylanilino)benzenecarbothioate
CID 118753104
indol-3-ylacetyl-CoA
CID 24906307
5'-O-[(L-Tryptophylamino)sulfonyl]adenosine
CID 24771756
2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 134130143

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 57339986) is [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCCc1c[nH]c2ccccc12.
What is the InChIKey of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is ANNVPWIKYIYORM-ZDVFIKKXSA-N. The full InChI is InChI=1S/C34H51N8O16P3S/c1-34(2,29(45)32(46)37-12-11-25(43)36-13-15-62-14-7-3-4-8-21-16-38-23-10-6-5-9-22(21)23)18-55-61(52,53)58-60(50,51)54-17-24-28(57-59(47,48)49)27(44)33(56-24)42-20-41-26-30(35)39-19-40-31(26)42/h5-6,9-10,16,19-20,24,27-29,33,38,44-45H,3-4,7-8,11-15,17-18H2,1-2H3,(H,36,43)(H,37,46)(H,50,51)(H,52,53)(H2,35,39,40)(H2,47,48,49)/t24-,27+,28-,29+,33?/m1/s1.
What are the key properties of [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 952.81 g/mol, XLogP of 2.03, 25 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-(1H-indol-3-yl)pentylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 57339986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).