[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate

C15H26N2O11P2 — CID 175676040

IUPAC[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C15H26N2O11P2/c1-3-4-5-6-25-29(21,22)28-30(23,24)26-9-12-11(18)7-13(27-12)17-8-10(2)14(19)16-15(17)20/h8,11-13,18H,3-7,9H2,1-2H3,(H,21,22)(H,23,24)(H,16,19,20)/t11-,12+,13+/m0/s1
InChIKeyIJERSCZPEJXECM-YNEHKIRRSA-N
MW472.32 g/mol
LogP0.93
Rot. Bonds11

About [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate (PubChem CID 175676040) has the molecular formula C15H26N2O11P2 and a molecular weight of 472.32 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
PubChem CID175676040
Molecular FormulaC15H26N2O11P2
Molecular Weight472.32 g/mol
Exact Mass472.10
IUPAC Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C15H26N2O11P2/c1-3-4-5-6-25-29(21,22)28-30(23,24)26-9-12-11(18)7-13(27-12)17-8-10(2)14(19)16-15(17)20/h8,11-13,18H,3-7,9H2,1-2H3,(H,21,22)(H,23,24)(H,16,19,20)/t11-,12+,13+/m0/s1
InChIKeyIJERSCZPEJXECM-YNEHKIRRSA-N
XLogP0.93
TPSA186.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786
[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
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
2-hydroxyethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 67262482
2-hydroxyethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175517559
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
4-aminobutyl [[[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] octadecyl phosphate
CID 176514018

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate (CID 175676040) is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate is CCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate?
The InChIKey is IJERSCZPEJXECM-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H26N2O11P2/c1-3-4-5-6-25-29(21,22)28-30(23,24)26-9-12-11(18)7-13(27-12)17-8-10(2)14(19)16-15(17)20/h8,11-13,18H,3-7,9H2,1-2H3,(H,21,22)(H,23,24)(H,16,19,20)/t11-,12+,13+/m0/s1.
What are the key properties of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate?
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate has a molecular weight of 472.32 g/mol, XLogP of 0.93, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate is sourced from PubChem (CID 175676040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).