(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol

C21H21FN6O4 — CID 137479638

IUPAC(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C21H21FN6O4/c1-21(30)14(8-31-11-4-2-10-3-5-15(23)27-13(10)6-11)32-20(17(21)29)28-7-12(22)16-18(24)25-9-26-19(16)28/h2-7,9,14,17,20,29-30H,8H2,1H3,(H2,23,27)(H2,24,25,26)/t14-,17+,20-,21-/m1/s1
InChIKeyXNAPHTQOZUJCQT-GYPMPWGGSA-N
MW440.44 g/mol
LogP1.37
Rot. Bonds4

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

(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 137479638) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol
PubChem CID137479638
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C21H21FN6O4/c1-21(30)14(8-31-11-4-2-10-3-5-15(23)27-13(10)6-11)32-20(17(21)29)28-7-12(22)16-18(24)25-9-26-19(16)28/h2-7,9,14,17,20,29-30H,8H2,1H3,(H2,23,27)(H2,24,25,26)/t14-,17+,20-,21-/m1/s1
InChIKeyXNAPHTQOZUJCQT-GYPMPWGGSA-N
XLogP1.37
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol (CID 137479638) is (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is XNAPHTQOZUJCQT-GYPMPWGGSA-N. The full InChI is InChI=1S/C21H21FN6O4/c1-21(30)14(8-31-11-4-2-10-3-5-15(23)27-13(10)6-11)32-20(17(21)29)28-7-12(22)16-18(24)25-9-26-19(16)28/h2-7,9,14,17,20,29-30H,8H2,1H3,(H2,23,27)(H2,24,25,26)/t14-,17+,20-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 440.44 g/mol, XLogP of 1.37, 4 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-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 137479638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).