[[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

C27H34N9O16P2+ — CID 166593965

About [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

[[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate (PubChem CID 166593965) has the molecular formula C27H34N9O16P2+ and a molecular weight of 802.56 g/mol. Its IUPAC name is [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
• PubChem CID: 166593965
• Molecular Formula: C27H34N9O16P2+
• Molecular Weight: 802.56 g/mol
• Exact Mass: 802.16
• IUPAC Name: [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)O[C@H](O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
• InChI: InChI=1S/C27H33N9O16P2/c1-9-3-11-12(4-10(9)2)35(23-16(32-11)24(42)34-27(44)33-23)5-13(37)17(39)14(38)6-49-53(45,46)52-54(47,48)51-26(43)20-18(40)19(41)25(50-20)36-8-31-15-21(28)29-7-30-22(15)36/h3-4,7-8,13-14,17-20,25-26,37-41,43H,5-6H2,1-2H3,(H5,28,29,30,34,42,44,45,46,47,48)/p+1/t13-,14+,17-,18-,19+,20-,25+,26-/m0/s1
• InChIKey: ROIRDSGMZHMOAN-ZDQYUEMQSA-O
• XLogP: -3.64
• TPSA: 385.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.56
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?

The IUPAC name of [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate (CID 166593965) is [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate.

What is the SMILES notation for [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?

The canonical SMILES for [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)O[C@H](O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.

What is the InChIKey of [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?

The InChIKey is ROIRDSGMZHMOAN-ZDQYUEMQSA-O. The full InChI is InChI=1S/C27H33N9O16P2/c1-9-3-11-12(4-10(9)2)35(23-16(32-11)24(42)34-27(44)33-23)5-13(37)17(39)14(38)6-49-53(45,46)52-54(47,48)51-26(43)20-18(40)19(41)25(50-20)36-8-31-15-21(28)29-7-30-22(15)36/h3-4,7-8,13-14,17-20,25-26,37-41,43H,5-6H2,1-2H3,(H5,28,29,30,34,42,44,45,46,47,48)/p+1/t13-,14+,17-,18-,19+,20-,25+,26-/m0/s1.

What are the key properties of [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?

[[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate has a molecular weight of 802.56 g/mol, XLogP of -3.64, 13 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(S)-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate is sourced from PubChem (CID 166593965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).