(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol

C22H22N6O4 — CID 137479699

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol
SMILESC=C[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C22H22N6O4/c1-2-22(30)16(10-31-13-5-3-12-4-6-17(23)27-15(12)9-13)32-21(18(22)29)28-8-7-14-19(24)25-11-26-20(14)28/h2-9,11,16,18,21,29-30H,1,10H2,(H2,23,27)(H2,24,25,26)/t16-,18+,21-,22-/m1/s1
InChIKeyMWFLCEUDWRURTE-XNKSBNDBSA-N
MW434.46 g/mol
LogP1.40
Rot. Bonds5

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol (PubChem CID 137479699) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol
PubChem CID137479699
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol
SMILESC=C[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C22H22N6O4/c1-2-22(30)16(10-31-13-5-3-12-4-6-17(23)27-15(12)9-13)32-21(18(22)29)28-8-7-14-19(24)25-11-26-20(14)28/h2-9,11,16,18,21,29-30H,1,10H2,(H2,23,27)(H2,24,25,26)/t16-,18+,21-,22-/m1/s1
InChIKeyMWFLCEUDWRURTE-XNKSBNDBSA-N
XLogP1.40
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157467125
7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 140901665
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637531
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(isoquinolin-7-yloxymethyl)oxolane-3,4-diol
CID 140901704
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 166628120
(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-yloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637637
(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol
CID 126638605
(2R,3R,3aS,6S,6aR)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-[2-(ethylamino)quinolin-7-yl]oxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 167698803

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol (CID 137479699) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol is C=C[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol?
The InChIKey is MWFLCEUDWRURTE-XNKSBNDBSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-2-22(30)16(10-31-13-5-3-12-4-6-17(23)27-15(12)9-13)32-21(18(22)29)28-8-7-14-19(24)25-11-26-20(14)28/h2-9,11,16,18,21,29-30H,1,10H2,(H2,23,27)(H2,24,25,26)/t16-,18+,21-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol has a molecular weight of 434.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol is sourced from PubChem (CID 137479699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).