azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C42H59N9O30P4 — CID 54606811

IUPACazane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.N
InChIInChI=1S/C42H56N8O30P4.H3N/c1-18-10-47(39(56)43-35(18)52)31-6-23(73-22(5)51)27(74-31)15-70-82(63,64)79-25-8-33(49-12-20(3)37(54)45-41(49)58)76-29(25)17-72-84(67,68)80-26-9-34(50-13-21(4)38(55)46-42(50)59)77-30(26)16-71-83(65,66)78-24-7-32(75-28(24)14-69-81(60,61)62)48-11-19(2)36(53)44-40(48)57;/h10-13,23-34H,6-9,14-17H2,1-5H3,(H,63,64)(H,65,66)(H,67,68)(H,43,52,56)(H,44,53,57)(H,45,54,58)(H,46,55,59)(H2,60,61,62);1H3
InChIKeyNQGSFUGPTQIFKM-UHFFFAOYSA-N
MW1293.86 g/mol
LogP-1.72
Rot. Bonds23

About azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 54606811) has the molecular formula C42H59N9O30P4 and a molecular weight of 1293.86 g/mol. Its IUPAC name is azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Nameazane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID54606811
Molecular FormulaC42H59N9O30P4
Molecular Weight1293.86 g/mol
Exact Mass1293.23
IUPAC Nameazane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.N
InChIInChI=1S/C42H56N8O30P4.H3N/c1-18-10-47(39(56)43-35(18)52)31-6-23(73-22(5)51)27(74-31)15-70-82(63,64)79-25-8-33(49-12-20(3)37(54)45-41(49)58)76-29(25)17-72-84(67,68)80-26-9-34(50-13-21(4)38(55)46-42(50)59)77-30(26)16-71-83(65,66)78-24-7-32(75-28(24)14-69-81(60,61)62)48-11-19(2)36(53)44-40(48)57;/h10-13,23-34H,6-9,14-17H2,1-5H3,(H,63,64)(H,65,66)(H,67,68)(H,43,52,56)(H,44,53,57)(H,45,54,58)(H,46,55,59)(H2,60,61,62);1H3
InChIKeyNQGSFUGPTQIFKM-UHFFFAOYSA-N
XLogP-1.72
TPSA551.70 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.86
LogP ≤ 5-1.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858
[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11073309
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 11967651
CID 117064857
CID 117064857
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 54600360
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14102524
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101242375

Frequently Asked Questions

What is the IUPAC name of azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 54606811) is azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.N.
What is the InChIKey of azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is NQGSFUGPTQIFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N8O30P4.H3N/c1-18-10-47(39(56)43-35(18)52)31-6-23(73-22(5)51)27(74-31)15-70-82(63,64)79-25-8-33(49-12-20(3)37(54)45-41(49)58)76-29(25)17-72-84(67,68)80-26-9-34(50-13-21(4)38(55)46-42(50)59)77-30(26)16-71-83(65,66)78-24-7-32(75-28(24)14-69-81(60,61)62)48-11-19(2)36(53)44-40(48)57;/h10-13,23-34H,6-9,14-17H2,1-5H3,(H,63,64)(H,65,66)(H,67,68)(H,43,52,56)(H,44,53,57)(H,45,54,58)(H,46,55,59)(H2,60,61,62);1H3.
What are the key properties of azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 1293.86 g/mol, XLogP of -1.72, 23 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 54606811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).