[[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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

C27H38N9O15P2+ — CID 53470411

About [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 53470411) has the molecular formula C27H38N9O15P2+ and a molecular weight of 790.60 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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: [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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: 53470411
• Molecular Formula: C27H38N9O15P2+
• Molecular Weight: 790.60 g/mol
• Exact Mass: 790.20
• IUPAC Name: [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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)OC[C@H]3O[C@@H](N4CN=C5C4=NCN[C@H]5N)[C@H](O)[C@@H]3O)c2cc1C
• InChI: InChI=1S/C27H37N9O15P2/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/h3-4,14-16,19-22,26,29,37-41H,5-9,28H2,1-2H3,(H3,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,22+,26+/m0/s1
• InChIKey: VALSPLGXEPKOSM-VKRIAFTJSA-O
• XLogP: -4.59
• TPSA: 361.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.60
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	11
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 [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 53470411) is [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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)OC[C@H]3O[C@@H](N4CN=C5C4=NCN[C@H]5N)[C@H](O)[C@@H]3O)c2cc1C.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 VALSPLGXEPKOSM-VKRIAFTJSA-O. The full InChI is InChI=1S/C27H37N9O15P2/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/h3-4,14-16,19-22,26,29,37-41H,5-9,28H2,1-2H3,(H3,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,22+,26+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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?

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 790.60 g/mol, XLogP of -4.59, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,6,8-tetrahydropurin-9-yl]-3,4-dihydroxyoxolan-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 53470411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).