[[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C24H35N2O15P3Si — CID 148648133

IUPAC[[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)[Si](C#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)(OCc1ccccc1)C(C)C
InChIInChI=1S/C24H35N2O15P3Si/c1-16(2)45(17(3)4,38-14-18-8-6-5-7-9-18)11-10-19-13-26(24(29)25-23(19)28)22-12-20(27)21(39-22)15-37-43(33,34)41-44(35,36)40-42(30,31)32/h5-9,13,16-17,20-22,27H,12,14-15H2,1-4H3,(H,33,34)(H,35,36)(H,25,28,29)(H2,30,31,32)/t20?,21-,22-/m1/s1
InChIKeyNLJMODXAHPFNIP-HRUVVLKGSA-N
MW712.55 g/mol
LogP2.40
Rot. Bonds13

About [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 148648133) has the molecular formula C24H35N2O15P3Si and a molecular weight of 712.55 g/mol. Its IUPAC name is [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID148648133
Molecular FormulaC24H35N2O15P3Si
Molecular Weight712.55 g/mol
Exact Mass712.10
IUPAC Name[[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)[Si](C#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)(OCc1ccccc1)C(C)C
InChIInChI=1S/C24H35N2O15P3Si/c1-16(2)45(17(3)4,38-14-18-8-6-5-7-9-18)11-10-19-13-26(24(29)25-23(19)28)22-12-20(27)21(39-22)15-37-43(33,34)41-44(35,36)40-42(30,31)32/h5-9,13,16-17,20-22,27H,12,14-15H2,1-4H3,(H,33,34)(H,35,36)(H,25,28,29)(H2,30,31,32)/t20?,21-,22-/m1/s1
InChIKeyNLJMODXAHPFNIP-HRUVVLKGSA-N
XLogP2.40
TPSA253.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.55
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-[5-[2-(4-ethynylphenyl)ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71296038
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
dimethylphosphoryl [[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177295324
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[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
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[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
[(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-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44595941
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 148648133) is [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)[Si](C#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)(OCc1ccccc1)C(C)C.
What is the InChIKey of [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NLJMODXAHPFNIP-HRUVVLKGSA-N. The full InChI is InChI=1S/C24H35N2O15P3Si/c1-16(2)45(17(3)4,38-14-18-8-6-5-7-9-18)11-10-19-13-26(24(29)25-23(19)28)22-12-20(27)21(39-22)15-37-43(33,34)41-44(35,36)40-42(30,31)32/h5-9,13,16-17,20-22,27H,12,14-15H2,1-4H3,(H,33,34)(H,35,36)(H,25,28,29)(H2,30,31,32)/t20?,21-,22-/m1/s1.
What are the key properties of [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 712.55 g/mol, XLogP of 2.40, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[2,4-dioxo-5-[2-[phenylmethoxy-di(propan-2-yl)silyl]ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 148648133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).