[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate

C40H48N8O12P2 — CID 10153784

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate (PubChem CID 10153784) has the molecular formula C40H48N8O12P2 and a molecular weight of 894.82 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate
• PubChem CID: 10153784
• Molecular Formula: C40H48N8O12P2
• Molecular Weight: 894.82 g/mol
• Exact Mass: 894.29
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate
• SMILES: CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCOCCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)c-2cc1C
• InChI: InChI=1S/C40H48N8O12P2/c1-5-42-29-17-32-27(15-23(29)3)36(28-16-24(4)30(43-6-2)18-33(28)58-32)25-9-7-8-10-26(25)40(50)44-11-12-55-13-14-56-61(51,52)60-62(53,54)57-20-34-31(49)19-35(59-34)48-22-47-37-38(41)45-21-46-39(37)48/h7-10,15-18,21-22,31,34-35,42,49H,5-6,11-14,19-20H2,1-4H3,(H,44,50)(H,51,52)(H,53,54)(H2,41,45,46)/b43-30+/t31-,34+,35+/m0/s1
• InChIKey: YDKRCJSFJKWJEZ-XXIGOBARSA-N
• XLogP: 5.24
• TPSA: 277.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	894.82
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate (CID 10153784) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCOCCOP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)c-2cc1C.

What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate?

The InChIKey is YDKRCJSFJKWJEZ-XXIGOBARSA-N. The full InChI is InChI=1S/C40H48N8O12P2/c1-5-42-29-17-32-27(15-23(29)3)36(28-16-24(4)30(43-6-2)18-33(28)58-32)25-9-7-8-10-26(25)40(50)44-11-12-55-13-14-56-61(51,52)60-62(53,54)57-20-34-31(49)19-35(59-34)48-22-47-37-38(41)45-21-46-39(37)48/h7-10,15-18,21-22,31,34-35,42,49H,5-6,11-14,19-20H2,1-4H3,(H,44,50)(H,51,52)(H,53,54)(H2,41,45,46)/b43-30+/t31-,34+,35+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate?

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate has a molecular weight of 894.82 g/mol, XLogP of 5.24, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 10153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).