ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31N6O9P — CID 127032685

IUPACethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(OC)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H31N6O9P/c1-5-35-20(31)13(2)28-39(33,38-14-9-7-6-8-10-14)36-11-15-17(30)23(3,32)21(37-15)29-12-25-16-18(24)26-22(34-4)27-19(16)29/h6-10,12-13,15,17,21,30,32H,5,11H2,1-4H3,(H,28,33)(H2,24,26,27)/t13-,15+,17+,21+,23+,39?/m0/s1
InChIKeyWOVGDPYAPODCOT-DPVNHMNCSA-N
MW566.51 g/mol
LogP1.17
Rot. Bonds11

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 127032685) has the molecular formula C23H31N6O9P and a molecular weight of 566.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID127032685
Molecular FormulaC23H31N6O9P
Molecular Weight566.51 g/mol
Exact Mass566.19
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(OC)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H31N6O9P/c1-5-35-20(31)13(2)28-39(33,38-14-9-7-6-8-10-14)36-11-15-17(30)23(3,32)21(37-15)29-12-25-16-18(24)26-22(34-4)27-19(16)29/h6-10,12-13,15,17,21,30,32H,5,11H2,1-4H3,(H,28,33)(H2,24,26,27)/t13-,15+,17+,21+,23+,39?/m0/s1
InChIKeyWOVGDPYAPODCOT-DPVNHMNCSA-N
XLogP1.17
TPSA202.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 127032685) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(OC)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is WOVGDPYAPODCOT-DPVNHMNCSA-N. The full InChI is InChI=1S/C23H31N6O9P/c1-5-35-20(31)13(2)28-39(33,38-14-9-7-6-8-10-14)36-11-15-17(30)23(3,32)21(37-15)29-12-25-16-18(24)26-22(34-4)27-19(16)29/h6-10,12-13,15,17,21,30,32H,5,11H2,1-4H3,(H,28,33)(H2,24,26,27)/t13-,15+,17+,21+,23+,39?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.51 g/mol, XLogP of 1.17, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 127032685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).