benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

C32H40N7O10P — CID 56926293

IUPACbenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)N[C@@H](C)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C32H40N7O10P/c1-19(28(41)46-15-21-11-7-5-8-12-21)37-50(44,38-20(2)29(42)47-16-22-13-9-6-10-14-22)48-17-23-25(40)32(3,43)30(49-23)39-18-34-24-26(39)35-31(33)36-27(24)45-4/h5-14,18-20,23,25,30,40,43H,15-17H2,1-4H3,(H2,33,35,36)(H2,37,38,44)/t19-,20-,23+,25+,30+,32+/m0/s1
InChIKeyJCQPCXKMBUOQMX-KVYHHGIASA-N
MW713.69 g/mol
LogP1.99
Rot. Bonds15

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

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 56926293) has the molecular formula C32H40N7O10P and a molecular weight of 713.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID56926293
Molecular FormulaC32H40N7O10P
Molecular Weight713.69 g/mol
Exact Mass713.26
IUPAC Namebenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)N[C@@H](C)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C32H40N7O10P/c1-19(28(41)46-15-21-11-7-5-8-12-21)37-50(44,38-20(2)29(42)47-16-22-13-9-6-10-14-22)48-17-23-25(40)32(3,43)30(49-23)39-18-34-24-26(39)35-31(33)36-27(24)45-4/h5-14,18-20,23,25,30,40,43H,15-17H2,1-4H3,(H2,33,35,36)(H2,37,38,44)/t19-,20-,23+,25+,30+,32+/m0/s1
InChIKeyJCQPCXKMBUOQMX-KVYHHGIASA-N
XLogP1.99
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.69
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 56926293) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)N[C@@H](C)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is JCQPCXKMBUOQMX-KVYHHGIASA-N. The full InChI is InChI=1S/C32H40N7O10P/c1-19(28(41)46-15-21-11-7-5-8-12-21)37-50(44,38-20(2)29(42)47-16-22-13-9-6-10-14-22)48-17-23-25(40)32(3,43)30(49-23)39-18-34-24-26(39)35-31(33)36-27(24)45-4/h5-14,18-20,23,25,30,40,43H,15-17H2,1-4H3,(H2,33,35,36)(H2,37,38,44)/t19-,20-,23+,25+,30+,32+/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 713.69 g/mol, XLogP of 1.99, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 56926293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).