[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C19H22N8O13P2S2 — CID 135497542

IUPAC[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ccn(C2OC(COP(=O)(O)OP(=O)(O)OCC3Oc4nc5nc(N)[nH]c(=O)c5nc4C(S)=C3S)C(O)C2O)c(=O)n1
InChIInChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)
InChIKeyRBWYFPNWTRZKKZ-UHFFFAOYSA-N
MW696.51 g/mol
LogP-1.71
Rot. Bonds9

About [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135497542) has the molecular formula C19H22N8O13P2S2 and a molecular weight of 696.51 g/mol. Its IUPAC name is [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID135497542
Molecular FormulaC19H22N8O13P2S2
Molecular Weight696.51 g/mol
Exact Mass696.02
IUPAC Name[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ccn(C2OC(COP(=O)(O)OP(=O)(O)OCC3Oc4nc5nc(N)[nH]c(=O)c5nc4C(S)=C3S)C(O)C2O)c(=O)n1
InChIInChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)
InChIKeyRBWYFPNWTRZKKZ-UHFFFAOYSA-N
XLogP-1.71
TPSA319.67 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.51
LogP ≤ 5-1.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135566763
sodium [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl-trimethylazanium
CID 126456759
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447
2-[[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23636671

Frequently Asked Questions

What is the IUPAC name of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135497542) is [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ccn(C2OC(COP(=O)(O)OP(=O)(O)OCC3Oc4nc5nc(N)[nH]c(=O)c5nc4C(S)=C3S)C(O)C2O)c(=O)n1.
What is the InChIKey of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is RBWYFPNWTRZKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30).
What are the key properties of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 696.51 g/mol, XLogP of -1.71, 9 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135497542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).