benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate

C35H39N6O9P — CID 135874002

IUPACbenzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate
SMILESCC1(C)O[C@@H]2[C@@H](COP(=O)(NC(C)(C)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@]2(C)O1
InChIInChI=1S/C35H39N6O9P/c1-33(2,31(43)45-18-21-12-7-6-8-13-21)40-51(44,49-24-17-11-15-22-14-9-10-16-23(22)24)46-19-25-27-35(5,50-34(3,4)48-27)30(47-25)41-20-37-26-28(41)38-32(36)39-29(26)42/h6-17,20,25,27,30H,18-19H2,1-5H3,(H,40,44)(H3,36,38,39,42)/t25-,27-,30-,35-,51?/m1/s1
InChIKeyQAIAMNYMTWVGGG-GKUYXKOZSA-N
MW718.70 g/mol
LogP4.98
Rot. Bonds11

About benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate

benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 135874002) has the molecular formula C35H39N6O9P and a molecular weight of 718.70 g/mol. Its IUPAC name is benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate
PubChem CID135874002
Molecular FormulaC35H39N6O9P
Molecular Weight718.70 g/mol
Exact Mass718.25
IUPAC Namebenzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate
SMILESCC1(C)O[C@@H]2[C@@H](COP(=O)(NC(C)(C)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@]2(C)O1
InChIInChI=1S/C35H39N6O9P/c1-33(2,31(43)45-18-21-12-7-6-8-13-21)40-51(44,49-24-17-11-15-22-14-9-10-16-23(22)24)46-19-25-27-35(5,50-34(3,4)48-27)30(47-25)41-20-37-26-28(41)38-32(36)39-29(26)42/h6-17,20,25,27,30H,18-19H2,1-5H3,(H,40,44)(H3,36,38,39,42)/t25-,27-,30-,35-,51?/m1/s1
InChIKeyQAIAMNYMTWVGGG-GKUYXKOZSA-N
XLogP4.98
TPSA191.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.70
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
CID 135873974
benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 135874016
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 136504910
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 146688615
propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136630094
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 160834572
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145314683
methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 153397095
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 136592208
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
CID 158477579
propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 175921192
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137132857

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate (CID 135874002) is benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate is CC1(C)O[C@@H]2[C@@H](COP(=O)(NC(C)(C)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@]2(C)O1.
What is the InChIKey of benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is QAIAMNYMTWVGGG-GKUYXKOZSA-N. The full InChI is InChI=1S/C35H39N6O9P/c1-33(2,31(43)45-18-21-12-7-6-8-13-21)40-51(44,49-24-17-11-15-22-14-9-10-16-23(22)24)46-19-25-27-35(5,50-34(3,4)48-27)30(47-25)41-20-37-26-28(41)38-32(36)39-29(26)42/h6-17,20,25,27,30H,18-19H2,1-5H3,(H,40,44)(H3,36,38,39,42)/t25-,27-,30-,35-,51?/m1/s1.
What are the key properties of benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate?
benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 718.70 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135874002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).