[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C20H23F2N6O11P — CID 140552349

IUPAC[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC#C[C@@]1(O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)C2(F)F)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C20H23F2N6O11P/c1-2-19(33)10(38-15(13(19)30)27-5-3-11(23)25-17(27)31)8-36-40(34,35)39-14-9(7-29)37-16(20(14,21)22)28-6-4-12(24)26-18(28)32/h1,3-6,9-10,13-16,29-30,33H,7-8H2,(H,34,35)(H2,23,25,31)(H2,24,26,32)/t9-,10-,13+,14-,15-,16-,19-/m1/s1
InChIKeyUPWBUJBJJTYCLR-HRMHFIRYSA-N
MW592.41 g/mol
LogP-2.69
Rot. Bonds8

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 140552349) has the molecular formula C20H23F2N6O11P and a molecular weight of 592.41 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID140552349
Molecular FormulaC20H23F2N6O11P
Molecular Weight592.41 g/mol
Exact Mass592.11
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESC#C[C@@]1(O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)C2(F)F)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C20H23F2N6O11P/c1-2-19(33)10(38-15(13(19)30)27-5-3-11(23)25-17(27)31)8-36-40(34,35)39-14-9(7-29)37-16(20(14,21)22)28-6-4-12(24)26-18(28)32/h1,3-6,9-10,13-16,29-30,33H,7-8H2,(H,34,35)(H2,23,25,31)(H2,24,26,32)/t9-,10-,13+,14-,15-,16-,19-/m1/s1
InChIKeyUPWBUJBJJTYCLR-HRMHFIRYSA-N
XLogP-2.69
TPSA256.73 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.41
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 45028394
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161025603
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 24768001
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 140552349) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is C#C[C@@]1(O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)C2(F)F)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O.
What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is UPWBUJBJJTYCLR-HRMHFIRYSA-N. The full InChI is InChI=1S/C20H23F2N6O11P/c1-2-19(33)10(38-15(13(19)30)27-5-3-11(23)25-17(27)31)8-36-40(34,35)39-14-9(7-29)37-16(20(14,21)22)28-6-4-12(24)26-18(28)32/h1,3-6,9-10,13-16,29-30,33H,7-8H2,(H,34,35)(H2,23,25,31)(H2,24,26,32)/t9-,10-,13+,14-,15-,16-,19-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 592.41 g/mol, XLogP of -2.69, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 140552349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).