[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate

C20H30N4O5 — CID 10173067

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@]1(C)O
InChIInChI=1S/C20H30N4O5/c1-3-4-5-6-7-8-15(26)29-16-14(11-25)28-19(20(16,2)27)24-10-9-13-17(21)22-12-23-18(13)24/h9-10,12,14,16,19,25,27H,3-8,11H2,1-2H3,(H2,21,22,23)/t14-,16-,19-,20-/m1/s1
InChIKeyHEPMYEKTTFBVQQ-BGRCLHOASA-N
MW406.48 g/mol
LogP1.93
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate (PubChem CID 10173067) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate
PubChem CID10173067
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@]1(C)O
InChIInChI=1S/C20H30N4O5/c1-3-4-5-6-7-8-15(26)29-16-14(11-25)28-19(20(16,2)27)24-10-9-13-17(21)22-12-23-18(13)24/h9-10,12,14,16,19,25,27H,3-8,11H2,1-2H3,(H2,21,22,23)/t14-,16-,19-,20-/m1/s1
InChIKeyHEPMYEKTTFBVQQ-BGRCLHOASA-N
XLogP1.93
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-4-hydroxy-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl 3-methylbutanoate
CID 71542782
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-(hydroxymethyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 11515042
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59645177
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-hydroxypropyl)-3-methyloxolane-3,4-diol
CID 71487534
[(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate
CID 58777215
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate (CID 10173067) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate?
The InChIKey is HEPMYEKTTFBVQQ-BGRCLHOASA-N. The full InChI is InChI=1S/C20H30N4O5/c1-3-4-5-6-7-8-15(26)29-16-14(11-25)28-19(20(16,2)27)24-10-9-13-17(21)22-12-23-18(13)24/h9-10,12,14,16,19,25,27H,3-8,11H2,1-2H3,(H2,21,22,23)/t14-,16-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate has a molecular weight of 406.48 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] octanoate is sourced from PubChem (CID 10173067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).