[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C23H30N3O13P3-2 — CID 153446295

IUPAC[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESC#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](CNP(=O)(OCCCCC#C)OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N3O13P3/c1-3-5-7-9-10-11-13-18-17-26(23(29)25-22(18)28)21-15-19(27)20(37-21)16-24-40(30,36-14-12-8-6-4-2)38-42(34,35)39-41(31,32)33/h1-2,17,19-21,27H,5-10,12,14-16H2,(H,24,30)(H,34,35)(H,25,28,29)(H2,31,32,33)/p-2/t19?,20-,21-,40?/m1/s1
InChIKeyQRBFPADHLUXEDI-DCMBYBKQSA-L
MW649.42 g/mol
LogP0.21
Rot. Bonds16

About [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 153446295) has the molecular formula C23H30N3O13P3-2 and a molecular weight of 649.42 g/mol. Its IUPAC name is [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID153446295
Molecular FormulaC23H30N3O13P3-2
Molecular Weight649.42 g/mol
Exact Mass649.10
IUPAC Name[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESC#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](CNP(=O)(OCCCCC#C)OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N3O13P3/c1-3-5-7-9-10-11-13-18-17-26(23(29)25-22(18)28)21-15-19(27)20(37-21)16-24-40(30,36-14-12-8-6-4-2)38-42(34,35)39-41(31,32)33/h1-2,17,19-21,27H,5-10,12,14-16H2,(H,24,30)(H,34,35)(H,25,28,29)(H2,31,32,33)/p-2/t19?,20-,21-,40?/m1/s1
InChIKeyQRBFPADHLUXEDI-DCMBYBKQSA-L
XLogP0.21
TPSA241.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.42
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate
CID 163675321
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid
CID 160653837
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
[[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154593931
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169

Frequently Asked Questions

What is the IUPAC name of [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 153446295) is [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is C#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](CNP(=O)(OCCCCC#C)OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is QRBFPADHLUXEDI-DCMBYBKQSA-L. The full InChI is InChI=1S/C23H32N3O13P3/c1-3-5-7-9-10-11-13-18-17-26(23(29)25-22(18)28)21-15-19(27)20(37-21)16-24-40(30,36-14-12-8-6-4-2)38-42(34,35)39-41(31,32)33/h1-2,17,19-21,27H,5-10,12,14-16H2,(H,24,30)(H,34,35)(H,25,28,29)(H2,31,32,33)/p-2/t19?,20-,21-,40?/m1/s1.
What are the key properties of [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 649.42 g/mol, XLogP of 0.21, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 153446295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).