2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)

C42H74N10O17P2 — CID 160956638

About 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)

2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane) (PubChem CID 160956638) has the molecular formula C42H74N10O17P2 and a molecular weight of 1053.05 g/mol. Its IUPAC name is 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane).

Molecular Properties

• Compound Name: 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)
• PubChem CID: 160956638
• Molecular Formula: C42H74N10O17P2
• Molecular Weight: 1053.05 g/mol
• Exact Mass: 1052.47
• IUPAC Name: 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)
• SMILES: CCCCCCC(C)C.CCCCCCC(C)C.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCCOCCOP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@@H]3O)[C@H](O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C24H34N10O17P2.2C9H20/c25-23-29-17-11(19(39)31-23)27-7-33(17)21-15(37)13(35)9(50-21)5-48-52(41,42)46-3-1-45-2-4-47-53(43,44)49-6-10-14(36)16(38)22(51-10)34-8-28-12-18(34)30-24(26)32-20(12)40;2*1-4-5-6-7-8-9(2)3/h7-10,13-16,21-22,35-38H,1-6H2,(H,41,42)(H,43,44)(H3,25,29,31,39)(H3,26,30,32,40);2*9H,4-8H2,1-3H3/t9-,10+,13+,14-,15?,16?,21-,22+
• InChIKey: SWMAGPCEERKYFH-APHMTTCBSA-N
• XLogP: 3.16
• TPSA: 399.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.05
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

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 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)?

The IUPAC name of 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane) (CID 160956638) is 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane).

What is the SMILES notation for 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)?

The canonical SMILES for 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane) is CCCCCCC(C)C.CCCCCCC(C)C.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCCOCCOP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@@H]3O)[C@H](O)C2O)c(=O)[nH]1.

What is the InChIKey of 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)?

The InChIKey is SWMAGPCEERKYFH-APHMTTCBSA-N. The full InChI is InChI=1S/C24H34N10O17P2.2C9H20/c25-23-29-17-11(19(39)31-23)27-7-33(17)21-15(37)13(35)9(50-21)5-48-52(41,42)46-3-1-45-2-4-47-53(43,44)49-6-10-14(36)16(38)22(51-10)34-8-28-12-18(34)30-24(26)32-20(12)40;2*1-4-5-6-7-8-9(2)3/h7-10,13-16,21-22,35-38H,1-6H2,(H,41,42)(H,43,44)(H3,25,29,31,39)(H3,26,30,32,40);2*9H,4-8H2,1-3H3/t9-,10+,13+,14-,15?,16?,21-,22+;;.

What are the key properties of 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)?

2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane) has a molecular weight of 1053.05 g/mol, XLogP of 3.16, 26 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane) is sourced from PubChem (CID 160956638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).