[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid

C26H31N9O14P2 — CID 42609809

About [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 42609809) has the molecular formula C26H31N9O14P2 and a molecular weight of 755.53 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid
• PubChem CID: 42609809
• Molecular Formula: C26H31N9O14P2
• Molecular Weight: 755.53 g/mol
• Exact Mass: 755.15
• IUPAC Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
• InChI: InChI=1S/C26H31N9O14P2/c1-9-3-11-12(4-10(9)2)35(22-16(31-11)23(40)33-26(42)32-22)24(41)17(37)13(36)5-47-51(45,46)49-50(43,44)6-14-18(38)19(39)25(48-14)34-8-30-15-20(27)28-7-29-21(15)34/h3-4,7-8,13-14,17-19,24-25,36-39,41H,5-6H2,1-2H3,(H,43,44)(H,45,46)(H2,27,28,29)(H,33,40,42)/t13-,14-,17-,18-,19-,24-,25-/m1/s1
• InChIKey: PYGQSJBFEHOHBD-URMQDBCTSA-N
• XLogP: -2.23
• TPSA: 353.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.53
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid (CID 42609809) is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.

What is the InChIKey of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid?

The InChIKey is PYGQSJBFEHOHBD-URMQDBCTSA-N. The full InChI is InChI=1S/C26H31N9O14P2/c1-9-3-11-12(4-10(9)2)35(22-16(31-11)23(40)33-26(42)32-22)24(41)17(37)13(36)5-47-51(45,46)49-50(43,44)6-14-18(38)19(39)25(48-14)34-8-30-15-20(27)28-7-29-21(15)34/h3-4,7-8,13-14,17-19,24-25,36-39,41H,5-6H2,1-2H3,(H,43,44)(H,45,46)(H2,27,28,29)(H,33,40,42)/t13-,14-,17-,18-,19-,24-,25-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid?

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 755.53 g/mol, XLogP of -2.23, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 42609809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).