[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C40H46N16O29P4 — CID 135508836

IUPAC[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OC2C(COP(=O)(O)OC3C(COP(=O)(O)OC4C(COP(=O)(O)O)OC(n5cnc6c(=O)[nH]cnc65)C4O)OC(n4cnc5c(=O)[nH]cnc54)C3O)OC(n3cnc4c(=O)[nH]cnc43)C2O)C(O)C1O
InChIInChI=1S/C40H46N16O29P4/c57-21-13(79-37(22(21)58)53-9-49-17-29(53)41-5-45-33(17)62)1-76-87(69,70)84-27-15(81-39(24(27)60)55-11-51-19-31(55)43-7-47-35(19)64)3-78-89(73,74)85-28-16(82-40(25(28)61)56-12-52-20-32(56)44-8-48-36(20)65)4-77-88(71,72)83-26-14(2-75-86(66,67)68)80-38(23(26)59)54-10-50-18-30(54)42-6-46-34(18)63/h5-16,21-28,37-40,57-61H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H,41,45,62)(H,42,46,63)(H,43,47,64)(H,44,48,65)(H2,66,67,68)
InChIKeyYTDFEDDEPYQXGI-UHFFFAOYSA-N
MW1338.79 g/mol
LogP-5.47
Rot. Bonds22

About [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 135508836) has the molecular formula C40H46N16O29P4 and a molecular weight of 1338.79 g/mol. Its IUPAC name is [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID135508836
Molecular FormulaC40H46N16O29P4
Molecular Weight1338.79 g/mol
Exact Mass1338.16
IUPAC Name[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OC2C(COP(=O)(O)OC3C(COP(=O)(O)OC4C(COP(=O)(O)O)OC(n5cnc6c(=O)[nH]cnc65)C4O)OC(n4cnc5c(=O)[nH]cnc54)C3O)OC(n3cnc4c(=O)[nH]cnc43)C2O)C(O)C1O
InChIInChI=1S/C40H46N16O29P4/c57-21-13(79-37(22(21)58)53-9-49-17-29(53)41-5-45-33(17)62)1-76-87(69,70)84-27-15(81-39(24(27)60)55-11-51-19-31(55)43-7-47-35(19)64)3-78-89(73,74)85-28-16(82-40(25(28)61)56-12-52-20-32(56)44-8-48-36(20)65)4-77-88(71,72)83-26-14(2-75-86(66,67)68)80-38(23(26)59)54-10-50-18-30(54)42-6-46-34(18)63/h5-16,21-28,37-40,57-61H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H,41,45,62)(H,42,46,63)(H,43,47,64)(H,44,48,65)(H2,66,67,68)
InChIKeyYTDFEDDEPYQXGI-UHFFFAOYSA-N
XLogP-5.47
TPSA626.39 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.79
LogP ≤ 5-5.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate
CID 135449285
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135870282
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono phosphate
CID 174600246
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate
CID 174011434
cobalt(3+);bis([3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate);tetrahydrate
CID 135534751

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 135508836) is [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OC2C(COP(=O)(O)OC3C(COP(=O)(O)OC4C(COP(=O)(O)O)OC(n5cnc6c(=O)[nH]cnc65)C4O)OC(n4cnc5c(=O)[nH]cnc54)C3O)OC(n3cnc4c(=O)[nH]cnc43)C2O)C(O)C1O.
What is the InChIKey of [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is YTDFEDDEPYQXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N16O29P4/c57-21-13(79-37(22(21)58)53-9-49-17-29(53)41-5-45-33(17)62)1-76-87(69,70)84-27-15(81-39(24(27)60)55-11-51-19-31(55)43-7-47-35(19)64)3-78-89(73,74)85-28-16(82-40(25(28)61)56-12-52-20-32(56)44-8-48-36(20)65)4-77-88(71,72)83-26-14(2-75-86(66,67)68)80-38(23(26)59)54-10-50-18-30(54)42-6-46-34(18)63/h5-16,21-28,37-40,57-61H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H,41,45,62)(H,42,46,63)(H,43,47,64)(H,44,48,65)(H2,66,67,68).
What are the key properties of [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1338.79 g/mol, XLogP of -5.47, 22 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 135508836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).