Flavinadeninedinucleotidedisodium(FADdisodium)

C27H33N9NaO15P2 — CID 166176134

IUPAC—
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)c2cc1C.[Na]
InChIInChI=1S/C27H33N9O15P2.Na/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;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);/t14-,15+,16+,19-,20+,21+,26+;/m0./s1
InChIKeyNQOZVHXDRLWYCQ-WQLILBPHSA-N
MW808.55 g/mol
LogP-2.80
Rot. Bonds13

About Flavinadeninedinucleotidedisodium(FADdisodium)

Flavinadeninedinucleotidedisodium(FADdisodium) (PubChem CID 166176134) has the molecular formula C27H33N9NaO15P2 and a molecular weight of 808.55 g/mol.

Molecular Properties

Compound NameFlavinadeninedinucleotidedisodium(FADdisodium)
PubChem CID166176134
Molecular FormulaC27H33N9NaO15P2
Molecular Weight808.55 g/mol
Exact Mass808.15
IUPAC Name—
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)c2cc1C.[Na]
InChIInChI=1S/C27H33N9O15P2.Na/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;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);/t14-,15+,16+,19-,20+,21+,26+;/m0./s1
InChIKeyNQOZVHXDRLWYCQ-WQLILBPHSA-N
XLogP-2.80
TPSA362.93 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.55
LogP ≤ 5-2.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 87381113
disodium;[[(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
CID 133124939
[(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
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 102333120
[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 6398457
[[5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 163026009
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxo-6-sulfanylidene-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 3035860
CID 136802754
CID 136802754
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] ethyl hydrogen phosphate;7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione;ethanol;ethyl phosphate;tris(10-(hydroxymethyl)-7,8-dimethylbenzo[g]pteridine-2,4-dione);methanol;7,8,10-trimethylbenzo[g]pteridine-2,4-dione
CID 158209184
[[(2R,3S,4S)-5-[(4aS,10aR)-7,8-dimethyl-2,4-dioxo-1,4a,5,10a-tetrahydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44629463
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 101233280
CID 172640163
CID 172640163

Frequently Asked Questions

What is the IUPAC name of Flavinadeninedinucleotidedisodium(FADdisodium)?
The IUPAC name of Flavinadeninedinucleotidedisodium(FADdisodium) (CID 166176134) is not available.
What is the SMILES notation for Flavinadeninedinucleotidedisodium(FADdisodium)?
The canonical SMILES for Flavinadeninedinucleotidedisodium(FADdisodium) 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)c2cc1C.[Na].
What is the InChIKey of Flavinadeninedinucleotidedisodium(FADdisodium)?
The InChIKey is NQOZVHXDRLWYCQ-WQLILBPHSA-N. The full InChI is InChI=1S/C27H33N9O15P2.Na/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;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);/t14-,15+,16+,19-,20+,21+,26+;/m0./s1.
What are the key properties of Flavinadeninedinucleotidedisodium(FADdisodium)?
Flavinadeninedinucleotidedisodium(FADdisodium) has a molecular weight of 808.55 g/mol, XLogP of -2.80, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Flavinadeninedinucleotidedisodium(FADdisodium) is sourced from PubChem (CID 166176134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).