[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C32H35N6O9P — CID 135958975

IUPAC[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C32H35N6O9P/c1-18(29(41)45-19(2)20-10-5-4-6-11-20)37-48(43,47-23-15-9-13-21-12-7-8-14-22(21)23)44-16-24-26(39)32(3,42)30(46-24)38-17-34-25-27(38)35-31(33)36-28(25)40/h4-15,17-19,24,26,30,39,42H,16H2,1-3H3,(H,37,43)(H3,33,35,36,40)/t18-,19-,24+,26+,30+,32+,48?/m0/s1
InChIKeyLKONSCZRNCTDOM-ZHEYYNJZSA-N
MW678.64 g/mol
LogP3.35
Rot. Bonds11

About [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 135958975) has the molecular formula C32H35N6O9P and a molecular weight of 678.64 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID135958975
Molecular FormulaC32H35N6O9P
Molecular Weight678.64 g/mol
Exact Mass678.22
IUPAC Name[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C32H35N6O9P/c1-18(29(41)45-19(2)20-10-5-4-6-11-20)37-48(43,47-23-15-9-13-21-12-7-8-14-22(21)23)44-16-24-26(39)32(3,42)30(46-24)38-17-34-25-27(38)35-31(33)36-28(25)40/h4-15,17-19,24,26,30,39,42H,16H2,1-3H3,(H,37,43)(H3,33,35,36,40)/t18-,19-,24+,26+,30+,32+,48?/m0/s1
InChIKeyLKONSCZRNCTDOM-ZHEYYNJZSA-N
XLogP3.35
TPSA213.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 135958975) is [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is LKONSCZRNCTDOM-ZHEYYNJZSA-N. The full InChI is InChI=1S/C32H35N6O9P/c1-18(29(41)45-19(2)20-10-5-4-6-11-20)37-48(43,47-23-15-9-13-21-12-7-8-14-22(21)23)44-16-24-26(39)32(3,42)30(46-24)38-17-34-25-27(38)35-31(33)36-28(25)40/h4-15,17-19,24,26,30,39,42H,16H2,1-3H3,(H,37,43)(H3,33,35,36,40)/t18-,19-,24+,26+,30+,32+,48?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 678.64 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135958975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).