[[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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

C27H30N9O15P2+ — CID 25113133

About [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 25113133) has the molecular formula C27H30N9O15P2+ and a molecular weight of 782.53 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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: 25113133
• Molecular Formula: C27H30N9O15P2+
• Molecular Weight: 782.53 g/mol
• Exact Mass: 782.13
• IUPAC Name: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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)OCc3oc(-n4cnc5c(N)ncnc54)c(O)c3O)c2cc1C
• InChI: InChI=1S/C27H29N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-15,19,37-39H,5-7H2,1-2H3,(H7,28,29,30,34,40,41,42,43,44,45,46,47)/p+1/t14-,15+,19-/m0/s1
• InChIKey: BDHWQYARTGCHOW-KHYOSLBOSA-O
• XLogP: -1.08
• TPSA: 368.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.53
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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 [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 25113133) is [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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)OCc3oc(-n4cnc5c(N)ncnc54)c(O)c3O)c2cc1C.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 BDHWQYARTGCHOW-KHYOSLBOSA-O. The full InChI is InChI=1S/C27H29N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-15,19,37-39H,5-7H2,1-2H3,(H7,28,29,30,34,40,41,42,43,44,45,46,47)/p+1/t14-,15+,19-/m0/s1.

What are the key properties of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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?

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 782.53 g/mol, XLogP of -1.08, 13 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyfuran-2-yl]methoxy-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 25113133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).