2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C28H43N5O26P2-2 — CID 59773959

IUPAC2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESNc1ccn(C2OC(COP(=O)([O-])OC3(C(=O)[O-])CC(O)C(NC(=O)CNC(=O)CO[C@@H]4OC(COP(=O)(O)O)[C@H](O)[C@H](O)C4O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1
InChIInChI=1S/C28H45N5O26P2/c29-13-1-2-33(27(47)31-13)24-21(43)19(41)11(56-24)7-55-61(51,52)59-28(26(45)46)3-9(35)16(23(58-28)17(39)10(36)5-34)32-14(37)4-30-15(38)8-53-25-22(44)20(42)18(40)12(57-25)6-54-60(48,49)50/h1-2,9-12,16-25,34-36,39-44H,3-8H2,(H,30,38)(H,32,37)(H,45,46)(H,51,52)(H2,29,31,47)(H2,48,49,50)/p-2/t9?,10-,11?,12?,16?,17-,18+,19?,20+,21?,22?,23?,24?,25-,28?/m1/s1
InChIKeyAPBHJAXMVLCMOL-SJRCAPGBSA-L
MW927.61 g/mol
LogP-11.21
Rot. Bonds19

About 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 59773959) has the molecular formula C28H43N5O26P2-2 and a molecular weight of 927.61 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID59773959
Molecular FormulaC28H43N5O26P2-2
Molecular Weight927.61 g/mol
Exact Mass927.17
IUPAC Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESNc1ccn(C2OC(COP(=O)([O-])OC3(C(=O)[O-])CC(O)C(NC(=O)CNC(=O)CO[C@@H]4OC(COP(=O)(O)O)[C@H](O)[C@H](O)C4O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1
InChIInChI=1S/C28H45N5O26P2/c29-13-1-2-33(27(47)31-13)24-21(43)19(41)11(56-24)7-55-61(51,52)59-28(26(45)46)3-9(35)16(23(58-28)17(39)10(36)5-34)32-14(37)4-30-15(38)8-53-25-22(44)20(42)18(40)12(57-25)6-54-60(48,49)50/h1-2,9-12,16-25,34-36,39-44H,3-8H2,(H,30,38)(H,32,37)(H,45,46)(H,51,52)(H2,29,31,47)(H2,48,49,50)/p-2/t9?,10-,11?,12?,16?,17-,18+,19?,20+,21?,22?,23?,24?,25-,28?/m1/s1
InChIKeyAPBHJAXMVLCMOL-SJRCAPGBSA-L
XLogP-11.21
TPSA503.58 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.61
LogP ≤ 5-11.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59148841
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate
CID 149231400
5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 88910102
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59467867
disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane
CID 162104699
trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate
CID 10676598
sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73325056
(4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 90873739
(4S,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59163188
sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate
CID 162625041
(2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118017521
(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 46878557

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 59773959) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is Nc1ccn(C2OC(COP(=O)([O-])OC3(C(=O)[O-])CC(O)C(NC(=O)CNC(=O)CO[C@@H]4OC(COP(=O)(O)O)[C@H](O)[C@H](O)C4O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1.
What is the InChIKey of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is APBHJAXMVLCMOL-SJRCAPGBSA-L. The full InChI is InChI=1S/C28H45N5O26P2/c29-13-1-2-33(27(47)31-13)24-21(43)19(41)11(56-24)7-55-61(51,52)59-28(26(45)46)3-9(35)16(23(58-28)17(39)10(36)5-34)32-14(37)4-30-15(38)8-53-25-22(44)20(42)18(40)12(57-25)6-54-60(48,49)50/h1-2,9-12,16-25,34-36,39-44H,3-8H2,(H,30,38)(H,32,37)(H,45,46)(H,51,52)(H2,29,31,47)(H2,48,49,50)/p-2/t9?,10-,11?,12?,16?,17-,18+,19?,20+,21?,22?,23?,24?,25-,28?/m1/s1.
What are the key properties of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 927.61 g/mol, XLogP of -11.21, 19 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[[2-[[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 59773959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).