[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate

C27H30N9O15P2-3 — CID 46906035

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILESCc1cc2nc3c(=O)nc([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
InChIInChI=1S/C27H33N9O15P2/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)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-K
MW782.53 g/mol
LogP-3.91
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate (PubChem CID 46906035) has the molecular formula C27H30N9O15P2-3 and a molecular weight of 782.53 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
PubChem CID46906035
Molecular FormulaC27H30N9O15P2-3
Molecular Weight782.53 g/mol
Exact Mass782.14
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILESCc1cc2nc3c(=O)nc([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
InChIInChI=1S/C27H33N9O15P2/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)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-K
XLogP-3.91
TPSA371.68 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.53
LogP ≤ 5-3.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] 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-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate (CID 46906035) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate is Cc1cc2nc3c(=O)nc([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.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
The InChIKey is VWWQXMAJTJZDQX-UYBVJOGSSA-K. The full InChI is InChI=1S/C27H33N9O15P2/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)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate has a molecular weight of 782.53 g/mol, XLogP of -3.91, 13 rotatable bonds, 6 hydrogen bond donors, and 24 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-oxidophosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate is sourced from PubChem (CID 46906035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).