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

C30H44N7O10P — CID 56925797

IUPACbenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-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)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C30H44N7O10P/c1-17(25(39)44-13-19-11-9-8-10-12-19)35-48(42,36-18(2)26(40)45-15-29(3,4)5)46-14-20-22(38)30(6,41)27(47-20)37-16-32-21-23(37)33-28(31)34-24(21)43-7/h8-12,16-18,20,22,27,38,41H,13-15H2,1-7H3,(H2,31,33,34)(H2,35,36,42)/t17-,18-,20+,22+,27+,30+,48?/m0/s1
InChIKeyJQAFAGRSICSQKO-MZSNYCRNSA-N
MW693.69 g/mol
LogP1.84
Rot. Bonds14

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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 56925797) has the molecular formula C30H44N7O10P and a molecular weight of 693.69 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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID56925797
Molecular FormulaC30H44N7O10P
Molecular Weight693.69 g/mol
Exact Mass693.29
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-(2,2-dimethylpropoxy)-1-oxopropan-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)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C30H44N7O10P/c1-17(25(39)44-13-19-11-9-8-10-12-19)35-48(42,36-18(2)26(40)45-15-29(3,4)5)46-14-20-22(38)30(6,41)27(47-20)37-16-32-21-23(37)33-28(31)34-24(21)43-7/h8-12,16-18,20,22,27,38,41H,13-15H2,1-7H3,(H2,31,33,34)(H2,35,36,42)/t17-,18-,20+,22+,27+,30+,48?/m0/s1
InChIKeyJQAFAGRSICSQKO-MZSNYCRNSA-N
XLogP1.84
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.69
LogP ≤ 51.84
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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 56925797) 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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-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)OCC(C)(C)C)[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-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is JQAFAGRSICSQKO-MZSNYCRNSA-N. The full InChI is InChI=1S/C30H44N7O10P/c1-17(25(39)44-13-19-11-9-8-10-12-19)35-48(42,36-18(2)26(40)45-15-29(3,4)5)46-14-20-22(38)30(6,41)27(47-20)37-16-32-21-23(37)33-28(31)34-24(21)43-7/h8-12,16-18,20,22,27,38,41H,13-15H2,1-7H3,(H2,31,33,34)(H2,35,36,42)/t17-,18-,20+,22+,27+,30+,48?/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-(2,2-dimethylpropoxy)-1-oxopropan-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-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 693.69 g/mol, XLogP of 1.84, 14 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-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 56925797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).