ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid

C18H30N5O10P — CID 70465334

About ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid

ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid (PubChem CID 70465334) has the molecular formula C18H30N5O10P and a molecular weight of 507.44 g/mol. Its IUPAC name is ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid.

Molecular Properties

• Compound Name: ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid
• PubChem CID: 70465334
• Molecular Formula: C18H30N5O10P
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.17
• IUPAC Name: ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid
• SMILES: CCOC(=O)CCCCC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O
• InChI: InChI=1S/C18H27N5O6.H3O4P/c1-2-28-12(25)6-4-3-5-7-18(15(27)14(26)11(8-24)29-18)23-10-22-13-16(19)20-9-21-17(13)23;1-5(2,3)4/h9-11,14-15,24,26-27H,2-8H2,1H3,(H2,19,20,21);(H3,1,2,3,4)/t11-,14-,15-,18-;/m1./s1
• InChIKey: CZFZRDNEBAKLIK-SINQMCSXSA-N
• XLogP: -1.24
• TPSA: 243.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid?

The IUPAC name of ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid (CID 70465334) is ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid.

What is the SMILES notation for ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid?

The canonical SMILES for ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid is CCOC(=O)CCCCC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.

What is the InChIKey of ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid?

The InChIKey is CZFZRDNEBAKLIK-SINQMCSXSA-N. The full InChI is InChI=1S/C18H27N5O6.H3O4P/c1-2-28-12(25)6-4-3-5-7-18(15(27)14(26)11(8-24)29-18)23-10-22-13-16(19)20-9-21-17(13)23;1-5(2,3)4/h9-11,14-15,24,26-27H,2-8H2,1H3,(H2,19,20,21);(H3,1,2,3,4)/t11-,14-,15-,18-;/m1./s1.

What are the key properties of ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid?

ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid has a molecular weight of 507.44 g/mol, XLogP of -1.24, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid is sourced from PubChem (CID 70465334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).