[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate

C22H27FN7O8P — CID 71478357

IUPAC[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate
SMILESCCC(=O)Oc1c(C)ncc2c1COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(F)[C@H]1O)OC2
InChIInChI=1S/C22H27FN7O8P/c1-4-14(31)38-16-10(2)26-5-11-6-34-39(33,35-7-12(11)16)36-8-13-17(32)22(3,23)20(37-13)30-9-27-15-18(24)28-21(25)29-19(15)30/h5,9,13,17,20,32H,4,6-8H2,1-3H3,(H4,24,25,28,29)/t13-,17+,20-,22+,39?/m1/s1
InChIKeyQCFUPSIQLSURFW-VGAHSTEISA-N
MW567.47 g/mol
LogP1.87
Rot. Bonds6

About [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate

[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate (PubChem CID 71478357) has the molecular formula C22H27FN7O8P and a molecular weight of 567.47 g/mol. Its IUPAC name is [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate.

Molecular Properties

Compound Name[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate
PubChem CID71478357
Molecular FormulaC22H27FN7O8P
Molecular Weight567.47 g/mol
Exact Mass567.16
IUPAC Name[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate
SMILESCCC(=O)Oc1c(C)ncc2c1COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(F)[C@H]1O)OC2
InChIInChI=1S/C22H27FN7O8P/c1-4-14(31)38-16-10(2)26-5-11-6-34-39(33,35-7-12(11)16)36-8-13-17(32)22(3,23)20(37-13)30-9-27-15-18(24)28-21(25)29-19(15)30/h5,9,13,17,20,32H,4,6-8H2,1-3H3,(H4,24,25,28,29)/t13-,17+,20-,22+,39?/m1/s1
InChIKeyQCFUPSIQLSURFW-VGAHSTEISA-N
XLogP1.87
TPSA209.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate with MolForge

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Related Compounds

[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
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
CID 71014039
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466214
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 118983149
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 159138338
(3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile
CID 90207207

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate?
The IUPAC name of [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate (CID 71478357) is [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate.
What is the SMILES notation for [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate?
The canonical SMILES for [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate is CCC(=O)Oc1c(C)ncc2c1COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(F)[C@H]1O)OC2.
What is the InChIKey of [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate?
The InChIKey is QCFUPSIQLSURFW-VGAHSTEISA-N. The full InChI is InChI=1S/C22H27FN7O8P/c1-4-14(31)38-16-10(2)26-5-11-6-34-39(33,35-7-12(11)16)36-8-13-17(32)22(3,23)20(37-13)30-9-27-15-18(24)28-21(25)29-19(15)30/h5,9,13,17,20,32H,4,6-8H2,1-3H3,(H4,24,25,28,29)/t13-,17+,20-,22+,39?/m1/s1.
What are the key properties of [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate?
[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate has a molecular weight of 567.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate is sourced from PubChem (CID 71478357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).