[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate

C33H46N7O12P — CID 101446306

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)N[C@@H](C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)CCC=C)C(C)C)[C@@H](COP(=O)(O)OC(=O)CCC=C)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C33H46N7O12P/c1-7-10-13-22(41)38-20(6)32(44)51-28-27(50-33(45)25(19(4)5)39-23(42)14-11-8-2)21(16-48-53(46,47)52-24(43)15-12-9-3)49-31(28)40-18-37-26-29(34)35-17-36-30(26)40/h7-9,17-21,25,27-28,31H,1-3,10-16H2,4-6H3,(H,38,41)(H,39,42)(H,46,47)(H2,34,35,36)/t20-,21+,25-,27+,28+,31+/m0/s1
InChIKeyBJOKMPBHTMWTDA-DFXKFKSESA-N
MW763.74 g/mol
LogP2.33
Rot. Bonds21

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate (PubChem CID 101446306) has the molecular formula C33H46N7O12P and a molecular weight of 763.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate
PubChem CID101446306
Molecular FormulaC33H46N7O12P
Molecular Weight763.74 g/mol
Exact Mass763.29
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)N[C@@H](C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)CCC=C)C(C)C)[C@@H](COP(=O)(O)OC(=O)CCC=C)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C33H46N7O12P/c1-7-10-13-22(41)38-20(6)32(44)51-28-27(50-33(45)25(19(4)5)39-23(42)14-11-8-2)21(16-48-53(46,47)52-24(43)15-12-9-3)49-31(28)40-18-37-26-29(34)35-17-36-30(26)40/h7-9,17-21,25,27-28,31H,1-3,10-16H2,4-6H3,(H,38,41)(H,39,42)(H,46,47)(H2,34,35,36)/t20-,21+,25-,27+,28+,31+/m0/s1
InChIKeyBJOKMPBHTMWTDA-DFXKFKSESA-N
XLogP2.33
TPSA262.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.74
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate
CID 54598197
[(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate
CID 153487210
(2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxycarbonylamino]-3-hydroxybutanoic acid
CID 56835784
[(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate
CID 175718953
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate
CID 153487144
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] (E,2S)-2-amino-4-ethoxybut-3-enoate
CID 158647942
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
CID 54046440
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid
CID 165429823
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] pent-4-enethioate
CID 157009494
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
CID 102348826

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate (CID 101446306) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate is C=CCCC(=O)N[C@@H](C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)CCC=C)C(C)C)[C@@H](COP(=O)(O)OC(=O)CCC=C)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate?
The InChIKey is BJOKMPBHTMWTDA-DFXKFKSESA-N. The full InChI is InChI=1S/C33H46N7O12P/c1-7-10-13-22(41)38-20(6)32(44)51-28-27(50-33(45)25(19(4)5)39-23(42)14-11-8-2)21(16-48-53(46,47)52-24(43)15-12-9-3)49-31(28)40-18-37-26-29(34)35-17-36-30(26)40/h7-9,17-21,25,27-28,31H,1-3,10-16H2,4-6H3,(H,38,41)(H,39,42)(H,46,47)(H2,34,35,36)/t20-,21+,25-,27+,28+,31+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate has a molecular weight of 763.74 g/mol, XLogP of 2.33, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(pent-4-enoyloxy)phosphoryl]oxymethyl]-4-[(2S)-2-(pent-4-enoylamino)propanoyl]oxyoxolan-3-yl] (2S)-3-methyl-2-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 101446306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).