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

C33H49N8O16P3S — CID 57339987

IUPAC[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[4-(1H-indol-3-yl)butylsulfanyl]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)NCCSCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H49N8O16P3S/c1-33(2,28(44)31(45)36-11-10-24(42)35-12-14-61-13-6-5-7-20-15-37-22-9-4-3-8-21(20)22)17-54-60(51,52)57-59(49,50)53-16-23-27(56-58(46,47)48)26(43)32(55-23)41-19-40-25-29(34)38-18-39-30(25)41/h3-4,8-9,15,18-19,23,26-28,32,37,43-44H,5-7,10-14,16-17H2,1-2H3,(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,34,38,39)(H2,46,47,48)/t23-,26+,27-,28+,32?/m1/s1
InChIKeyMBKFSDPJSUVOIL-PGPXMDMFSA-N
MW938.78 g/mol
LogP1.64
Rot. Bonds24

About [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 57339987) has the molecular formula C33H49N8O16P3S and a molecular weight of 938.78 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-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID57339987
Molecular FormulaC33H49N8O16P3S
Molecular Weight938.78 g/mol
Exact Mass938.22
IUPAC Name[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[4-(1H-indol-3-yl)butylsulfanyl]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)NCCSCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H49N8O16P3S/c1-33(2,28(44)31(45)36-11-10-24(42)35-12-14-61-13-6-5-7-20-15-37-22-9-4-3-8-21(20)22)17-54-60(51,52)57-59(49,50)53-16-23-27(56-58(46,47)48)26(43)32(55-23)41-19-40-25-29(34)38-18-39-30(25)41/h3-4,8-9,15,18-19,23,26-28,32,37,43-44H,5-7,10-14,16-17H2,1-2H3,(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,34,38,39)(H2,46,47,48)/t23-,26+,27-,28+,32?/m1/s1
InChIKeyMBKFSDPJSUVOIL-PGPXMDMFSA-N
XLogP1.64
TPSA362.35 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.78
LogP ≤ 51.64
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-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 57339987) is [[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]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)NCCSCCCCc1c[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-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is MBKFSDPJSUVOIL-PGPXMDMFSA-N. The full InChI is InChI=1S/C33H49N8O16P3S/c1-33(2,28(44)31(45)36-11-10-24(42)35-12-14-61-13-6-5-7-20-15-37-22-9-4-3-8-21(20)22)17-54-60(51,52)57-59(49,50)53-16-23-27(56-58(46,47)48)26(43)32(55-23)41-19-40-25-29(34)38-18-39-30(25)41/h3-4,8-9,15,18-19,23,26-28,32,37,43-44H,5-7,10-14,16-17H2,1-2H3,(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,34,38,39)(H2,46,47,48)/t23-,26+,27-,28+,32?/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-[4-(1H-indol-3-yl)butylsulfanyl]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-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 938.78 g/mol, XLogP of 1.64, 24 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-[4-(1H-indol-3-yl)butylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 57339987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).