[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate

C28H36N10O15P2 — CID 5289282

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1N(C)C
InChIInChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1
InChIKeyUXOZEHHQWXVTPI-MZWSMYJRSA-N
MW814.60 g/mol
LogP-2.67
Rot. Bonds14

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate (PubChem CID 5289282) has the molecular formula C28H36N10O15P2 and a molecular weight of 814.60 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate
PubChem CID5289282
Molecular FormulaC28H36N10O15P2
Molecular Weight814.60 g/mol
Exact Mass814.18
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1N(C)C
InChIInChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1
InChIKeyUXOZEHHQWXVTPI-MZWSMYJRSA-N
XLogP-2.67
TPSA366.17 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.60
LogP ≤ 5-2.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate (CID 5289282) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1N(C)C.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate?
The InChIKey is UXOZEHHQWXVTPI-MZWSMYJRSA-N. The full InChI is InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate has a molecular weight of 814.60 g/mol, XLogP of -2.67, 14 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate is sourced from PubChem (CID 5289282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).