ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate

C18H29N6O8PS — CID 136645310

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

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate (PubChem CID 136645310) has the molecular formula C18H29N6O8PS and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
• PubChem CID: 136645310
• Molecular Formula: C18H29N6O8PS
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.15
• IUPAC Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)SCC
• InChI: InChI=1S/C18H29N6O8PS/c1-5-30-15(27)9(3)23-33(29,34-6-2)31-7-10-12(25)18(4,28)16(32-10)24-8-20-11-13(24)21-17(19)22-14(11)26/h8-10,12,16,25,28H,5-7H2,1-4H3,(H,23,29)(H3,19,21,22,26)/t9-,10-,12-,16-,18-,33+/m1/s1
• InChIKey: HPLVEDVYVZVMSF-NFQOPCGASA-N
• XLogP: 0.13
• TPSA: 203.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate (CID 136645310) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)SCC.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

The InChIKey is HPLVEDVYVZVMSF-NFQOPCGASA-N. The full InChI is InChI=1S/C18H29N6O8PS/c1-5-30-15(27)9(3)23-33(29,34-6-2)31-7-10-12(25)18(4,28)16(32-10)24-8-20-11-13(24)21-17(19)22-14(11)26/h8-10,12,16,25,28H,5-7H2,1-4H3,(H,23,29)(H3,19,21,22,26)/t9-,10-,12-,16-,18-,33+/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate has a molecular weight of 520.51 g/mol, XLogP of 0.13, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 136645310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).