[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H30N5O14P3S2 — CID 10283421

IUPAC[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCSSCCC(=O)NC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIInChI=1S/C17H30N5O14P3S2/c18-4-7-41-40-6-3-14(24)20-5-1-2-11-9-22(17(25)21-16(11)19)15-8-12(23)13(34-15)10-33-38(29,30)36-39(31,32)35-37(26,27)28/h1-2,9,12-13,15,23H,3-8,10,18H2,(H,20,24)(H,29,30)(H,31,32)(H2,19,21,25)(H2,26,27,28)/b2-1+/t12-,13+,15+/m0/s1
InChIKeyKCPSPBAURIXEPU-QUZPRSSKSA-N
MW685.50 g/mol
LogP-0.32
Rot. Bonds17

About [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10283421) has the molecular formula C17H30N5O14P3S2 and a molecular weight of 685.50 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10283421
Molecular FormulaC17H30N5O14P3S2
Molecular Weight685.50 g/mol
Exact Mass685.04
IUPAC Name[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCSSCCC(=O)NC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIInChI=1S/C17H30N5O14P3S2/c18-4-7-41-40-6-3-14(24)20-5-1-2-11-9-22(17(25)21-16(11)19)15-8-12(23)13(34-15)10-33-38(29,30)36-39(31,32)35-37(26,27)28/h1-2,9,12-13,15,23H,3-8,10,18H2,(H,20,24)(H,29,30)(H,31,32)(H2,19,21,25)(H2,26,27,28)/b2-1+/t12-,13+,15+/m0/s1
InChIKeyKCPSPBAURIXEPU-QUZPRSSKSA-N
XLogP-0.32
TPSA305.31 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.50
LogP ≤ 5-0.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium
CID 102197506
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86280302
[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
[[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102576000
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
CID 70956271
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(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
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487756
tetralithium;[[[5-[4-amino-5-[3-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323275

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10283421) is [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCSSCCC(=O)NC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.
What is the InChIKey of [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KCPSPBAURIXEPU-QUZPRSSKSA-N. The full InChI is InChI=1S/C17H30N5O14P3S2/c18-4-7-41-40-6-3-14(24)20-5-1-2-11-9-22(17(25)21-16(11)19)15-8-12(23)13(34-15)10-33-38(29,30)36-39(31,32)35-37(26,27)28/h1-2,9,12-13,15,23H,3-8,10,18H2,(H,20,24)(H,29,30)(H,31,32)(H2,19,21,25)(H2,26,27,28)/b2-1+/t12-,13+,15+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 685.50 g/mol, XLogP of -0.32, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10283421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).