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

C34H37N6O9P — CID 135874016

IUPACbenzyl (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
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@]2(C)OC(C)(C)O[C@H]12)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H37N6O9P/c1-20(30(42)44-17-21-10-6-5-7-11-21)39-50(43,48-24-15-14-22-12-8-9-13-23(22)16-24)45-18-25-27-34(4,49-33(2,3)47-27)31(46-25)40-19-36-26-28(40)37-32(35)38-29(26)41/h5-16,19-20,25,27,31H,17-18H2,1-4H3,(H,39,43)(H3,35,37,38,41)/t20-,25+,27+,31+,34+,50?/m0/s1
InChIKeyDXXNUEVVRAVSKE-YGDGFPEJSA-N
MW704.68 g/mol
LogP4.59
Rot. Bonds11

About 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

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 (PubChem CID 135874016) has the molecular formula C34H37N6O9P and a molecular weight of 704.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID135874016
Molecular FormulaC34H37N6O9P
Molecular Weight704.68 g/mol
Exact Mass704.24
IUPAC Namebenzyl (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
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@]2(C)OC(C)(C)O[C@H]12)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H37N6O9P/c1-20(30(42)44-17-21-10-6-5-7-11-21)39-50(43,48-24-15-14-22-12-8-9-13-23(22)16-24)45-18-25-27-34(4,49-33(2,3)47-27)31(46-25)40-19-36-26-28(40)37-32(35)38-29(26)41/h5-16,19-20,25,27,31H,17-18H2,1-4H3,(H,39,43)(H3,35,37,38,41)/t20-,25+,27+,31+,34+,50?/m0/s1
InChIKeyDXXNUEVVRAVSKE-YGDGFPEJSA-N
XLogP4.59
TPSA191.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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 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
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
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992466
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136506622
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992423
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992420
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992424
propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136630095
propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 137047529
cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137277836
benzyl 2-[[[5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 75025638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@]2(C)OC(C)(C)O[C@H]12)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DXXNUEVVRAVSKE-YGDGFPEJSA-N. The full InChI is InChI=1S/C34H37N6O9P/c1-20(30(42)44-17-21-10-6-5-7-11-21)39-50(43,48-24-15-14-22-12-8-9-13-23(22)16-24)45-18-25-27-34(4,49-33(2,3)47-27)31(46-25)40-19-36-26-28(40)37-32(35)38-29(26)41/h5-16,19-20,25,27,31H,17-18H2,1-4H3,(H,39,43)(H3,35,37,38,41)/t20-,25+,27+,31+,34+,50?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 704.68 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135874016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).