[[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C24H38N6O28P6 — CID 87251841

IUPAC[[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC=CCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(CC=CN)c(=O)[nH]c4=O)C[C@@H]3O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C24H38N6O28P6/c25-5-1-3-12-8-29(23(35)27-20(12)33)17-7-14(31)15(52-17)10-50-60(40,41)57-64(48,49)58-62(44,45)54-19-16(11-51-61(42,43)56-63(46,47)55-59(37,38)39)53-22(18(19)32)30-9-13(4-2-6-26)21(34)28-24(30)36/h1-2,5-6,8-9,14-19,22,31-32H,3-4,7,10-11,25-26H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,27,33,35)(H,28,34,36)(H2,37,38,39)/t14-,15+,16+,17+,18+,19+,22+/m0/s1
InChIKeyYFVVEKMATYACAF-ITNMGLJCSA-N
MW1044.43 g/mol
LogP-2.90
Rot. Bonds22

About [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87251841) has the molecular formula C24H38N6O28P6 and a molecular weight of 1044.43 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID87251841
Molecular FormulaC24H38N6O28P6
Molecular Weight1044.43 g/mol
Exact Mass1044.02
IUPAC Name[[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC=CCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(CC=CN)c(=O)[nH]c4=O)C[C@@H]3O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C24H38N6O28P6/c25-5-1-3-12-8-29(23(35)27-20(12)33)17-7-14(31)15(52-17)10-50-60(40,41)57-64(48,49)58-62(44,45)54-19-16(11-51-61(42,43)56-63(46,47)55-59(37,38)39)53-22(18(19)32)30-9-13(4-2-6-26)21(34)28-24(30)36/h1-2,5-6,8-9,14-19,22,31-32H,3-4,7,10-11,25-26H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,27,33,35)(H,28,34,36)(H2,37,38,39)/t14-,15+,16+,17+,18+,19+,22+/m0/s1
InChIKeyYFVVEKMATYACAF-ITNMGLJCSA-N
XLogP-2.90
TPSA529.32 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.43
LogP ≤ 5-2.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 20734807
[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 173042269
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90231073
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87251841) is [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC=CCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(CC=CN)c(=O)[nH]c4=O)C[C@@H]3O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YFVVEKMATYACAF-ITNMGLJCSA-N. The full InChI is InChI=1S/C24H38N6O28P6/c25-5-1-3-12-8-29(23(35)27-20(12)33)17-7-14(31)15(52-17)10-50-60(40,41)57-64(48,49)58-62(44,45)54-19-16(11-51-61(42,43)56-63(46,47)55-59(37,38)39)53-22(18(19)32)30-9-13(4-2-6-26)21(34)28-24(30)36/h1-2,5-6,8-9,14-19,22,31-32H,3-4,7,10-11,25-26H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,27,33,35)(H,28,34,36)(H2,37,38,39)/t14-,15+,16+,17+,18+,19+,22+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1044.43 g/mol, XLogP of -2.90, 22 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-[[[[(2R,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87251841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).