benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

C30H35ClN7O9P — CID 145410611

IUPACbenzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2c(Cl)nc3c(N)ncnc32)[C@@H](O)[C@H]1O)C(=O)OCc1ccccc1
InChIInChI=1S/C30H35ClN7O9P/c1-17(28(41)44-13-19-9-5-3-6-10-19)36-48(43,37-18(2)29(42)45-14-20-11-7-4-8-12-20)46-15-21-23(39)24(40)27(47-21)38-26-22(35-30(38)31)25(32)33-16-34-26/h3-12,16-18,21,23-24,27,39-40H,13-15H2,1-2H3,(H2,32,33,34)(H2,36,37,43)/t17-,18-,21+,23-,24-,27+/m0/s1
InChIKeyQAEDHXKYLATUDU-PYNNNHLFSA-N
MW704.08 g/mol
LogP2.25
Rot. Bonds14

About benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 145410611) has the molecular formula C30H35ClN7O9P and a molecular weight of 704.08 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID145410611
Molecular FormulaC30H35ClN7O9P
Molecular Weight704.08 g/mol
Exact Mass703.19
IUPAC Namebenzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2c(Cl)nc3c(N)ncnc32)[C@@H](O)[C@H]1O)C(=O)OCc1ccccc1
InChIInChI=1S/C30H35ClN7O9P/c1-17(28(41)44-13-19-9-5-3-6-10-19)36-48(43,37-18(2)29(42)45-14-20-11-7-4-8-12-20)46-15-21-23(39)24(40)27(47-21)38-26-22(35-30(38)31)25(32)33-16-34-26/h3-12,16-18,21,23-24,27,39-40H,13-15H2,1-2H3,(H2,32,33,34)(H2,36,37,43)/t17-,18-,21+,23-,24-,27+/m0/s1
InChIKeyQAEDHXKYLATUDU-PYNNNHLFSA-N
XLogP2.25
TPSA222.27 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.08
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Related Compounds

benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 153291017
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119330
propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123220832
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate
CID 145410617
benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 142495798
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate
CID 163783887
benzyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66804405
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121373788
benzyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152891115

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 145410611) is benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is C[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2c(Cl)nc3c(N)ncnc32)[C@@H](O)[C@H]1O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is QAEDHXKYLATUDU-PYNNNHLFSA-N. The full InChI is InChI=1S/C30H35ClN7O9P/c1-17(28(41)44-13-19-9-5-3-6-10-19)36-48(43,37-18(2)29(42)45-14-20-11-7-4-8-12-20)46-15-21-23(39)24(40)27(47-21)38-26-22(35-30(38)31)25(32)33-16-34-26/h3-12,16-18,21,23-24,27,39-40H,13-15H2,1-2H3,(H2,32,33,34)(H2,36,37,43)/t17-,18-,21+,23-,24-,27+/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 704.08 g/mol, XLogP of 2.25, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 145410611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).