[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate

C17H20NO9P — CID 169434798

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1cc(OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20NO9P/c19-14-8-12(25-9-11-4-2-1-3-5-11)6-7-18(14)17-16(21)15(20)13(27-17)10-26-28(22,23)24/h1-8,13,15-17,20-21H,9-10H2,(H2,22,23,24)/t13-,15-,16-,17-/m1/s1
InChIKeyCTRSMIHJJCWIDR-MWQQHZPXSA-N
MW413.32 g/mol
LogP0.16
Rot. Bonds7

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 169434798) has the molecular formula C17H20NO9P and a molecular weight of 413.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID169434798
Molecular FormulaC17H20NO9P
Molecular Weight413.32 g/mol
Exact Mass413.09
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1cc(OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20NO9P/c19-14-8-12(25-9-11-4-2-1-3-5-11)6-7-18(14)17-16(21)15(20)13(27-17)10-26-28(22,23)24/h1-8,13,15-17,20-21H,9-10H2,(H2,22,23,24)/t13-,15-,16-,17-/m1/s1
InChIKeyCTRSMIHJJCWIDR-MWQQHZPXSA-N
XLogP0.16
TPSA147.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 158464255
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
CID 59007624
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53308272
[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118261046
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 169434798) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate is O=c1cc(OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CTRSMIHJJCWIDR-MWQQHZPXSA-N. The full InChI is InChI=1S/C17H20NO9P/c19-14-8-12(25-9-11-4-2-1-3-5-11)6-7-18(14)17-16(21)15(20)13(27-17)10-26-28(22,23)24/h1-8,13,15-17,20-21H,9-10H2,(H2,22,23,24)/t13-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 413.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 169434798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).