[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate

C21H23BrFN6O8P — CID 145183421

IUPAC[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c2c1CNP(=O)(OC[C@H]1O[C@@H](n3ccc4c(=O)[nH]c(N)nc43)C(F)(Br)C1O)O2
InChIInChI=1S/C21H23BrFN6O8P/c1-9-15-13(11(5-25-9)7-34-10(2)30)6-26-38(33,37-15)35-8-14-16(31)21(22,23)19(36-14)29-4-3-12-17(29)27-20(24)28-18(12)32/h3-5,14,16,19,31H,6-8H2,1-2H3,(H,26,33)(H3,24,27,28,32)/t14-,16?,19-,21?,38?/m1/s1
InChIKeyBZRLFZLJUAHEPL-KWSMHHJDSA-N
MW617.32 g/mol
LogP1.70
Rot. Bonds6

About [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate

[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate (PubChem CID 145183421) has the molecular formula C21H23BrFN6O8P and a molecular weight of 617.32 g/mol. Its IUPAC name is [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
PubChem CID145183421
Molecular FormulaC21H23BrFN6O8P
Molecular Weight617.32 g/mol
Exact Mass616.05
IUPAC Name[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c2c1CNP(=O)(OC[C@H]1O[C@@H](n3ccc4c(=O)[nH]c(N)nc43)C(F)(Br)C1O)O2
InChIInChI=1S/C21H23BrFN6O8P/c1-9-15-13(11(5-25-9)7-34-10(2)30)6-26-38(33,37-15)35-8-14-16(31)21(22,23)19(36-14)29-4-3-12-17(29)27-20(24)28-18(12)32/h3-5,14,16,19,31H,6-8H2,1-2H3,(H,26,33)(H3,24,27,28,32)/t14-,16?,19-,21?,38?/m1/s1
InChIKeyBZRLFZLJUAHEPL-KWSMHHJDSA-N
XLogP1.70
TPSA192.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.32
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate with MolForge

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Related Compounds

[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate
CID 158555748
[2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
CID 137200829
[[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137177654
[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147226990
2-amino-7-[(2S,3S,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135506530
2-amino-7-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683644
2-amino-7-[(2R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683681
2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 160852216
[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate
CID 71479333
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 157231849
2-amino-7-[(2R)-2-hydroxycyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135475516

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?
The IUPAC name of [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate (CID 145183421) is [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate.
What is the SMILES notation for [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?
The canonical SMILES for [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate is CC(=O)OCc1cnc(C)c2c1CNP(=O)(OC[C@H]1O[C@@H](n3ccc4c(=O)[nH]c(N)nc43)C(F)(Br)C1O)O2.
What is the InChIKey of [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?
The InChIKey is BZRLFZLJUAHEPL-KWSMHHJDSA-N. The full InChI is InChI=1S/C21H23BrFN6O8P/c1-9-15-13(11(5-25-9)7-34-10(2)30)6-26-38(33,37-15)35-8-14-16(31)21(22,23)19(36-14)29-4-3-12-17(29)27-20(24)28-18(12)32/h3-5,14,16,19,31H,6-8H2,1-2H3,(H,26,33)(H3,24,27,28,32)/t14-,16?,19-,21?,38?/m1/s1.
What are the key properties of [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?
[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate has a molecular weight of 617.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate is sourced from PubChem (CID 145183421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).