[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium

C22H22N7O4+ — CID 156730077

IUPAC[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
SMILESC#[N+][C@@]1(n2cc(C)c3c(N)ncnc32)O[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N7O4/c1-11-8-29(21-17(11)20(24)26-10-27-21)22(25-2)19(31)18(30)15(33-22)9-32-13-5-3-12-4-6-16(23)28-14(12)7-13/h2-8,10,15,18-19,30-31H,9H2,1H3,(H2,23,28)(H2,24,26,27)/q+1/t15-,18-,19-,22+/m1/s1
InChIKeyKPGVYLKOZSHJMT-YHFKFMBFSA-N
MW448.46 g/mol
LogP1.22
Rot. Bonds4

About [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium

[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium (PubChem CID 156730077) has the molecular formula C22H22N7O4+ and a molecular weight of 448.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
PubChem CID156730077
Molecular FormulaC22H22N7O4+
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
SMILESC#[N+][C@@]1(n2cc(C)c3c(N)ncnc32)O[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N7O4/c1-11-8-29(21-17(11)20(24)26-10-27-21)22(25-2)19(31)18(30)15(33-22)9-32-13-5-3-12-4-6-16(23)28-14(12)7-13/h2-8,10,15,18-19,30-31H,9H2,1H3,(H2,23,28)(H2,24,26,27)/q+1/t15-,18-,19-,22+/m1/s1
InChIKeyKPGVYLKOZSHJMT-YHFKFMBFSA-N
XLogP1.22
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
The IUPAC name of [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium (CID 156730077) is [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
The canonical SMILES for [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium is C#[N+][C@@]1(n2cc(C)c3c(N)ncnc32)O[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
The InChIKey is KPGVYLKOZSHJMT-YHFKFMBFSA-N. The full InChI is InChI=1S/C22H22N7O4/c1-11-8-29(21-17(11)20(24)26-10-27-21)22(25-2)19(31)18(30)15(33-22)9-32-13-5-3-12-4-6-16(23)28-14(12)7-13/h2-8,10,15,18-19,30-31H,9H2,1H3,(H2,23,28)(H2,24,26,27)/q+1/t15-,18-,19-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium has a molecular weight of 448.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium is sourced from PubChem (CID 156730077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).