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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate

C30H46N8O21P4S — CID 155489467

IUPACS-[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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C30H46N8O21P4S/c1-30(2,24(41)27(42)34-8-7-20(39)33-9-10-64-29(43)18(31)11-16-3-5-17(6-4-16)57-60(44,45)46)13-55-63(52,53)59-62(50,51)54-12-19-23(58-61(47,48)49)22(40)28(56-19)38-15-37-21-25(32)35-14-36-26(21)38/h3-6,14-15,18-19,22-24,28,40-41H,7-13,31H2,1-2H3,(H,33,39)(H,34,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,44,45,46)(H2,47,48,49)
InChIKeySBNUVETYOABPTL-UHFFFAOYSA-N
MW1010.70 g/mol
LogP-1.29
Rot. Bonds24

About 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate

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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate (PubChem CID 155489467) has the molecular formula C30H46N8O21P4S and a molecular weight of 1010.70 g/mol. Its IUPAC name is 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate.

Molecular Properties

Compound NameS-[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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate
PubChem CID155489467
Molecular FormulaC30H46N8O21P4S
Molecular Weight1010.70 g/mol
Exact Mass1010.14
IUPAC NameS-[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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C30H46N8O21P4S/c1-30(2,24(41)27(42)34-8-7-20(39)33-9-10-64-29(43)18(31)11-16-3-5-17(6-4-16)57-60(44,45)46)13-55-63(52,53)59-62(50,51)54-12-19-23(58-61(47,48)49)22(40)28(56-19)38-15-37-21-25(32)35-14-36-26(21)38/h3-6,14-15,18-19,22-24,28,40-41H,7-13,31H2,1-2H3,(H,33,39)(H,34,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,44,45,46)(H2,47,48,49)
InChIKeySBNUVETYOABPTL-UHFFFAOYSA-N
XLogP-1.29
TPSA456.41 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.70
LogP ≤ 5-1.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

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-[[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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate 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] (2S)-2-amino-3-phenylpropanethioate
CID 155488930
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] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate
CID 155488846
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] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanethioate
CID 134820386
S-[2-[3-[[(2R)-4-[[[(2R,3S,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] ethanethioate
CID 25210474
S-[2-[3-[[(2S)-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] ethanethioate
CID 6857822
(2S)-3-[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]ethylsulfanyl]-2-benzyl-3-oxopropanoic acid
CID 122394692
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] 2-amino-5-oxopentanethioate
CID 155488834
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] 2-acetamidopropanethioate
CID 155488784
S-[2-[3-[[(2R)-4-[[[(2R,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-ethylbutanethioate
CID 139024648
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] ethanethioate;formaldehyde
CID 159950782
acetic acid;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] ethanethioate
CID 155163012
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] 3-oxobutanethioate
CID 74

Frequently Asked Questions

What is the IUPAC name of 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate?
The IUPAC name of 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate (CID 155489467) is 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate.
What is the SMILES notation for 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate?
The canonical SMILES for 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate?
The InChIKey is SBNUVETYOABPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N8O21P4S/c1-30(2,24(41)27(42)34-8-7-20(39)33-9-10-64-29(43)18(31)11-16-3-5-17(6-4-16)57-60(44,45)46)13-55-63(52,53)59-62(50,51)54-12-19-23(58-61(47,48)49)22(40)28(56-19)38-15-37-21-25(32)35-14-36-26(21)38/h3-6,14-15,18-19,22-24,28,40-41H,7-13,31H2,1-2H3,(H,33,39)(H,34,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,44,45,46)(H2,47,48,49).
What are the key properties of 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate?
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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate has a molecular weight of 1010.70 g/mol, XLogP of -1.29, 24 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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] 2-amino-3-(4-phosphonooxyphenyl)propanethioate is sourced from PubChem (CID 155489467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).