[[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

C27H35N9O15P2 — CID 163026009

IUPAC[[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
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5C(N)=NC=NC54)C(O)C3O)c2cc1C
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-17,19-21,23,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)
InChIKeyGIAFMZRQHAHMOX-UHFFFAOYSA-N
MW787.57 g/mol
LogP-3.58
Rot. Bonds13

About [[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

[[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 (PubChem CID 163026009) has the molecular formula C27H35N9O15P2 and a molecular weight of 787.57 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID163026009
Molecular FormulaC27H35N9O15P2
Molecular Weight787.57 g/mol
Exact Mass787.17
IUPAC Name[[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
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5C(N)=NC=NC54)C(O)C3O)c2cc1C
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-17,19-21,23,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)
InChIKeyGIAFMZRQHAHMOX-UHFFFAOYSA-N
XLogP-3.58
TPSA359.65 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.57
LogP ≤ 5-3.58
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'}

Analyze [[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 with MolForge

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Related Compounds

Flavinadeninedinucleotidedisodium(FADdisodium)
CID 166176134
[[(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
[(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
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 101233280
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 8965
sodium [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 23666408
[[(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
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate
CID 169446155
[(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
sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one
CID 122690119
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5C(N)=NC=NC54)C(O)C3O)c2cc1C.
What is the InChIKey of [[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?
The InChIKey is GIAFMZRQHAHMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-17,19-21,23,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43).
What are the key properties of [[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?
[[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 has a molecular weight of 787.57 g/mol, XLogP of -3.58, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 163026009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).